P HCurvas

Copyright © 1992 - 2012
Prof. Ivano G.R. Gutz

gutz@iq.usp.br
http://www2.iq.usp.br/doce
This freeware is a courtesy of

This freeware is a courtesy of
Dr. Ivano Gebhardt Rolf Gutz - Full Professor (since 1992)

Instituto de Química - Universidade de São Paulo, São Paulo, SP, Brazil
Member of the Editorial Boards of Talanta (2005-2007) and Electrochemistr
Member of the Brazilian Academy of Sciences
Honored with the Commend of the Brazilian Order of Scientific Merit, 2007
Fellow of the International Union of Pure and Applied Chemistry
Research interests, CV, publications, see: www2.iq.usp.br/docente/gutz
CurTiPot was written almost during weekends and holidays, in São Paulo and, sometimes in
See photos googling for [guaeca panoramio gutz]
CurTiPot main features a
pH and Acid-Base
Titration Curves: • pH calculation of aqueous solutio
Analysis and Simulation • Simulation of simple and comple
» generation of curves with data
» simulation of experimental rand
» overlay of multiple simulated cu
• Data analysis of real and simulat
Features
» Evaluation of curves with enha
» determination of concentration
• Distribution diagrams of species
• Database with equilibrium consta
Installation Download the latest release of CurTiP

Read the License by placing the mous
If you agree with all terms of the Licens
To enable the execution of macro-instr
The Solver supplement is required only
Remarks
Ionic strength and activity coefficient ca
Experimental pH values are assumed
Version 3.6.1 (March/2012)
for MS-Excel® 1997 - 2010 The author reserves the right not to be
Please report errors and incompatibiliti
Due to the wide range of screen resolu
Fast Start BEGINNERS should prefer "CurTiPo

Enable macros (see cell R16 above); c
ww2.iq.usp.br/docente/gutz/Curtipot_.html
Read local instructions in comment bo
Click on Calculate pH; if you are a hig
Switch to the Simulation module and r
Find endpoints of your real or simulate
Play and learn with the Distribution m
Save your data, settings and results in
sy of
sy of History
The software CurTiPot, version 1.0 fo
Read about the name and origins of th
ão Paulo, SP, Brazil Version 2, improved and adapted for tit
7) and Electrochemistry Communications (2005 -->) Version 3.0 for Excel, an evolution of th
Version 3.1 was the first release transla
Scientific Merit, 2007 Version 3.2, released in December 200
Chemistry Version 3.3, from January 2008, has a
usp.br/docente/gutz Version 3.4, from October 2008, extend
Version 3.5, Jan/Feb 2010, calculates
ulo and, sometimes in Guaeca beach Version 3.6, March 2012 - Inflections (e
CurTiPot has reached 130 countries w
Pot main features and uses
ulation of aqueous solutions with activity coefficient and buffer capacity estimation (mixtures of up to sev
ion of simple and complex acid-base titration curves - Virtual Titrator
ration of curves with data equally spaced in pH or volume
lation of experimental random errors in pH and volume
ay of multiple simulated curves for comparison
alysis of real and simulated curves
uation of curves with enhanced accuracy by interpolation, smoothing and automatic endpoint detection
mination of concentrations and refinement pKa values by non-linear regression
ution diagrams of species, protonation of bases and buffer capacity vs. pH and vs. added volume
se with equilibrium constants (pKa) of 250 acid-base systems (expandable by the user)
the latest release of CurTiPot from www2.iq.usp.br/docente/gutz/Curtipot_.html

icense by placing the mouse on the red dot just at the left cell
e with all terms of the License, enable macros and use CurTiPot freely
he execution of macro-instructions in MS Excel follow instructions at the right -------> -------> ---
supplement is required only by the Regression module. Follow activation instructions given in the cell I19 of the m
gth and activity coefficient calculations are available in the pH_calc and Regression modules
tal pH values are assumed free of calibration, junction potential and alkaline errors of the sensor (to be corrected
reserves the right not to be responsible for the correctness, completeness, accuracy and bug-free operation of th
ort errors and incompatibilities of Curtipot (developed for Excel 9 and 10) to the author;
wide range of screen resolutions in use nowadays, some figure resizing/displacement may be required
RS should prefer "CurTiPot_i with first steps" freeware, downloadable from http://www2.iq.usp.br/docente/gutz
cros (see cell R16 above); click on the pH_calc tab, at the botton left of this page;
instructions in comment boxes by placing the mouse on cells with red marks (like in Q14, Q17 and Q34 at this pa
alculate pH; if you are a high shool student and can't grasp all the stuff at once, look for the pH at the dark blue ce
he Simulation module and repeat the prealoded titration of phosphoric acid; start clicking on the buttons at the le
oints of your real or simulated curves with Evaluation. There are buttons to load the last titration curve from Simu
earn with the Distribution module; enjoy the Graphs before you advance to the less simple but more powerful Re
data, settings and results in Curtipot_anyname.xls files to preserve the original software (optionally deleting unus
re CurTiPot, version 1.0 for DOS (Borland Turbo Basic and Microsoft Disk Operating System), was created in 19
t the name and origins of the program by placing the mouse on the red mark (cell Q34).
improved and adapted for titrations with coulometric generation of reactants, was released in 1992
0 for Excel, an evolution of the DOS version with added Regression module was released in 2006 (in Portuguese
1 was the first release translated to English. It was launched at May 1st, 2006, at the site www2.iq.usp.br/docente
2, released in December 2006, includes a separate pH_calc module with activity coefficient estimation.
3, from January 2008, has a frindlier interface with the Database and includes logarithmic distribution diagram gen
4, from October 2008, extends Ionic strength and activity coefficient calculations to the Regression module (forme
5, Jan/Feb 2010, calculates Buffer Capacity (BC) and medium charge (z m) (pH_calc module) and plots BC and zm
6, March 2012 - Inflections (endpoints) of real and simulated titrations are located automatically by the improved E
as reached 130 countries with >50 thousand copies and was used and cited in more than fifty papers and thesis (
on (mixtures of up to seven hexaprotic systems)
atic endpoint detection
s. added volume
-------> -------> -------> -------> ------->

given in the cell I19 of the module
he sensor (to be corrected previously for best results)

nd bug-free operation of the freeware CurTiPot
Use the e-mail: gutz@iq.usp.br
may be required
ww2.iq.usp.br/docente/gutz/Curtipot_.html
14, Q17 and Q34 at this page);

r the pH at the dark blue cell H23; change concentrations to see the effect;
ng on the buttons at the left of the figure; change some concentrations afterwards;
t titration curve from Simulation;
mple but more powerful Regression to fit concentrations and pKas;
e (optionally deleting unused spreadsheets, with exception of this first one);
System), was created in 1991 and launched in 1992.
sed in 1992
sed in 2006 (in Portuguese).
e www2.iq.usp.br/docente/gutz/Curtipot_.html.
cient estimation.
ic distribution diagram generation overlaid on the titration curve.
Regression module (formerly available only in pH_calc).
odule) and plots BC and zm and finds the isoelectric point (Distribution module).
matically by the improved Evaluation module, with smoothing and interpolation.

an fifty papers and thesis (see Google Academics)
How to enable the macro-instructions in Excel
Needless to say, the macros of CurTiPot contain no harmful code
and are fully removed by closing the file.
To enable macros in MS Excel 2010:

1. Open Excel and click the File tab (top left corner of screen)
2. Click on "Options" (2010; bottom left; 2007: bottom rigth pop-up)
3. Click on "Trust Center"
4. Click on "Trust Center Settings"
5. Click on "Disable macros with notification"
6. Click OK and OK again
7. Open (or close and reopen) the CurTiPot file
8. When the "Security warning" shows up, click on it to enable content
To enable macros in MS Excel 2007

1. Open Excel 2007
2. Excel 2007: Click the Office Button (top left corner of screen)
3. Click on "Options" (2010; bottom left; 2007: bottom rigth pop-up)
9. Click on "Options..." button located by "Security Warning"
10. Select "Enable this content" option.
11. Click OK. You'll be trasfered to the form.
To enable macros in MS Excel 97-2003:

1. Open Excel
2. Go to "Tools "
3. Select "Macro "
4. Select "Security "
5. Select "Security level"
6. Select "Medium "
7. Load (or exit and reload) curtipot_i.xls
8. When reopen, select Enable Macros
rmful code
rigth pop-up)
enable content
rigth pop-up)
pH Calculator
Solution composition - reagents added, in mol/L Fill out concentrations; Enter; Click butto
Acid / Base Phosphoric

HCl Acetic acid EDTA Hydroxide ion
Protonation acid
[B]
[HB] 0.00000
[H2B] 0.00000
[H3B]
[H4B]
[H5B]
[H6B]
S[HiB] 0 0 0 0 0
S[H] 0 0 0 0 0
SziCi 0 0 0 0 0
Electrolyte Na+ K+ Ca++ Cl- NO3-
Ci (mol/L) 0.073
ziCi 0.073 0 0 0 0
Charge Balance WARNING Add anions/Remove cations
Results at chemical equilibrium
pH 7.520 a H+ 3.022E-08 a OH- 3.332E-07
p[H] 7.432 [H+] 3.699E-08 [OH-] 4.078E-07

"pH" 7.621 "[H+]" 2.395E-08 "[OH-]" 4.205E-07
g H+ 0.817 Ionic strength (mol/L) 0.054099
Buffer Capacity (Buffer Index, DC/DpH) mol.L-1.pH-1 0.002658 Buffer Strength
Mean charge (zm) and mean protonation (hm) of the equilibrium HiB species at pH
Phosphoric
Acid / Base HCl Acetic acid EDTA Hydroxide ion
acid
zm -1.000 -0.999 -1.793 -2.995 0.000
hm 0.000 0.001 1.207 1.005 1.000
Equilibrium concentration of species, in mol/L
protonation acid
[B]
[HB]
[H2B]
[H3B]
[H4B]
[H5B]
[H6B]
S[HiB] 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00
Species distribution (fractional composition, in %) for pH 7.520
protonation acid
%B 100.00 99.86 0.00 0.90 0.00
% HB 0.00 0.14 79.33 97.72 100.00
% H2 B 20.67 1.38
% H3 B 0.00 0.00
% H4 B 0.00
% H5 B 0.00
% H6 B 0.00
% S[HiB] 100.00 100.00 100.00 100.00 100.00
read comment pKas of the acids and bases in the solution
l out concentrations; Enter; Click button B18. HCl 6 Acetic acid1
Ammonia Carbonic acid Acid / Base HCl Acetic acid
Charge of B -1 -1
0.03500 pKa1 -7.000 4.757
0.00098 pKa2
pKa3
pKa4
pKa5
SS pKa6
0 0.0359824 3.598E-02 Electrolyte Na+ K+
0 0.0369648 3.696E-02 Ion charge 1 1
0 -0.035 -0.035 pKw 13.997
SO4= ClO4- Davies equation parameters
for activity coefficient estimation
0 0 0.073 A 0.509
Unbalance 0.038 b 0.300
Stepwise apparent constants recalculated for I
pOH 6.477 Acid / Base HCl Acetic acid
p[OH] 6.390 Charge of B -1 -1

"pOH" 6.376 pK'an = logK'p1 -7.176 4.581
g OH- 0.817 pK'an-1 = logK'p2
Buffer Strength 0.001154 pK'an-2 = logK'p3
7.520 pK'an-3 = logK'p4
Ammonia Carbonic acid pK'an-4 = logK'p5
0.985 -0.973 pK'an-5 = logK'p6
0.985 1.027 pK'w 1.38E+01

Activity coefficient (g) of species
Acid / Base
Ammonia Carbonic acid [H+] HCl Acetic acid
protonation
9.900E-05 3.70E-08 gB 0.817 0.817
3.480E-02 g HB 1.000 1.000
1.082E-03 [OH-] g H2B
4.08E-07 g H3B
g H4B
g H5B
SS g H6B
0.000E+00 3.598E-02 3.598E-02
and p[H] 7.432 Eletrolyte Na+ K+
Ammonia Carbonic acid gi 0.817 0.817
1.52 0.28
98.48 96.72
3.01
100.00 100.00
bases in the solution Click on K2 to Q2; select acids/bases; click on J2; read M1
cid Phosphoric8acid EDTA 5 Hydroxide 7

ion Ammonia 2 Carbonic acid
3
Phosphoric acid EDTA Hydroxide ion Ammonia Carbonic acid
-3 -4 -1 0 -2
2.148 0.000 15.745 9.244 6.100
7.199 1.500 10.329
12.350 2.000
2.680
6.110
10.170
Ca ++
Cl- NO3- SO4= ClO4-
2 -1 -1 -2 -1
Color coding
D o n o t c h a n g e
Change criteriously
Fill out, change or leave blank
0.05410
-3 -4 -1 0 -2
11.823 9.468 15.569 9.244 9.978
6.848 5.583 5.924
1.972 2.329
1.824
1.500
0.176
for pH 7.520 and I = 0.0541
0.162 0.039 0.817 1.000 0.445

0.445 0.162 1.000 0.817 0.817
0.817 0.445 1.000
1.000 0.817
1.000
0.817
0.445
Ca++ Cl- NO3- SO4= ClO4-
0.445 0.817 0.817 0.445 0.817

Overall protonation constants = bp = SKp (calculated by the program)
c acid pKa(n) = -log Kd(HB-->B) = log Kp(1)
Phosphoric
Acid / Base HCl Acetic acid EDTA Hydroxide ion
acid
Charge of B -1 -1 -3 -4 -1
bp1 1.000E-07 5.715E+04 2.239E+12 1.479E+10 5.559E+15
bp2 3.540E+19 1.905E+16
bp3 4.977E+21 9.120E+18
bp4 9.120E+20
bp5 2.884E+22
bp6 2.884E+22
Kw 1.01E-14
Overall apparent protonation constants recalculated for I 0.05410

HCl Acetic acid Phosphoric EDTA Hydroxide ion
Acid / Base
acid
Charge of B -1 -1 -3 -4 -1
b'p1 6.67E-08 3.81E+04 6.66E+11 2.94E+09 3.71E+15
b'p2 4.69E+18 1.12E+15
b'p3 4.40E+20 2.40E+17
b'p4 1.60E+19
b'p5 5.06E+20
b'p6 7.58E+20
K'w 1.51E-14
pKas loaded from the Database
Click on J2 to use these pKas in the pH calculation
Phosphoric
Ammonia Carbonic acid Acid / Base HCl Acetic acid
acid
0 -2 Charge of B -1 -1 -3
1.754E+09 2.133E+10 pKa1 = logKpn -7.000 4.757 2.148
2.685E+16 pKa2 = logKpn-1 7.199
pKa3 = logKpn-2 12.350
pKa4 = logKpn-3
pKa5 = logKpn-4
pKa6 = logKpn-5
Temperature 25.0 25.0 25.0
Ionic strength 0.000 0.000 0.000
How to enable the macro-instructions in Excel

Ammonia Carbonic acid
Needless to say, the macros of CurTiPot contain no harm
0 -2 and are fully removed by closing the file.
1.75E+09 9.50E+09
7.98E+15 To enable macros in MS Excel 2010:
1. Open Excel and click the File tab (top left corner of scre
2. Click on "Options" (2010; bottom left; 2007: bottom rigth


8. When the "Security warning" shows up, click on it to en
To enable macros in MS Excel 2007
1. Open Excel 2007
2. Excel 2007: Click the Office Button (top left corner of sc
3. Click on "Options" (2010; bottom left; 2007: bottom rigth

9. Click on "Options..." button located by "Security Warnin
10. Select "Enable this content" option.
11. Click OK. You'll be trasfered to the form.
To enable macros in MS Excel 97-2003:

1. Open Excel
2. Go to "Tools "
3. Select "Macro "
4. Select "Security "
5. Select "Security level"
6. Select "Medium "
7. Load (or exit and reload) curtipot_i.xls
8. When reopen, select Enable Macros
hese pKas in the pH calculation
EDTA Hydroxide ion Ammonia Carbonic acid
-4 -1 0 -2
0.000 15.745 9.244 6.352
1.500 10.329
2.000
2.680
6.110
10.170
25.0 25.0 25.0 25.0
0.100 0.000 0.000 0.000
tructions in Excel
of CurTiPot contain no harmful code

sing the file.
File tab (top left corner of screen)

bottom left; 2007: bottom rigth pop-up)
with notification"
n) the CurTiPot file

g" shows up, click on it to enable content
e Button (top left corner of screen)

bottom left; 2007: bottom rigth pop-up)
with notification"
n) the CurTiPot file

n located by "Security Warning"
nt" option.
ed to the form.
el 97-2003:
urtipot_i.xls
le Macros
Virtual Titrator – Simulation of curves
Titrand (sample) and titrant (standard) composition (concentrations in mol/L)
Titrand Carbonic Phosphoric L-Glutamic
Species Acetic acid Ammonia Histamine
acid acid acid
[B]
[HB] 0 0 0
[H2B] 0 0 0.1
[H3B] 0 0
[H4B]
[H5B]
[H6B]
S[HiB] 0 0 0 0 0 0.1
S[H] 0 0 0 0 0 0.2
Titrant Strong ACID Strong BASE Carbonic ac. Volumes of titrand and titrant (in mL)
[B] 0.1 Titrand Water
[HB] 0 Dispensed added
[H2B] SS 20 0
S[HiB] 0 0.1 0 1.00E-01 Titrant max. Nº of titrant additions
S[H] 0 0 0 0.00E+00 100.00 100
initial "pH" 3.521

Titrations of hydrochloric, phosphoric and glu
14
(20 mL, 0.05 mol/L, with 0.1 mol/L NaO
12
10
pH
Data ID on curves 2
Copying curves
Resizing axis 0
0 20 40 Volume
60of titrant (m
Other graphics
Data analysis
Vadd "pH" Vadd "pH" [H] CHtot = Dil. factor
with "error" simulated Titrand
(mL) simulated CHcalc
(do not use) with "error" (sample)
0.000 3.521 3.015E-04 2.000E-01 1.000E+00
0.026 3.612 2.441E-04 1.997E-01 9.987E-01
0.052 3.704 1.976E-04 1.995E-01 9.974E-01
0.081 3.796 1.600E-04 1.992E-01 9.960E-01
0.114 3.888 1.295E-04 1.989E-01 9.943E-01
0.151 3.979 1.049E-04 1.985E-01 9.925E-01
0.195 4.071 8.489E-05 1.981E-01 9.903E-01
0.248 4.163 6.872E-05 1.976E-01 9.878E-01
0.311 4.255 5.564E-05 1.969E-01 9.847E-01
0.388 4.346 4.504E-05 1.962E-01 9.810E-01
0.481 4.438 3.646E-05 1.953E-01 9.765E-01
0.593 4.530 2.952E-05 1.942E-01 9.712E-01
0.730 4.622 2.390E-05 1.930E-01 9.648E-01
0.896 4.713 1.935E-05 1.914E-01 9.571E-01
1.097 4.805 1.566E-05 1.896E-01 9.480E-01
1.339 4.897 1.268E-05 1.874E-01 9.372E-01
1.630 4.989 1.027E-05 1.849E-01 9.247E-01
1.976 5.080 8.310E-06 1.820E-01 9.101E-01
2.386 5.172 6.728E-06 1.787E-01 8.934E-01
2.868 5.264 5.447E-06 1.749E-01 8.746E-01
3.427 5.356 4.409E-06 1.707E-01 8.537E-01
4.069 5.447 3.570E-06 1.662E-01 8.309E-01
4.797 5.539 2.890E-06 1.613E-01 8.065E-01
5.610 5.631 2.340E-06 1.562E-01 7.810E-01
6.501 5.723 1.894E-06 1.509E-01 7.547E-01
7.460 5.814 1.533E-06 1.457E-01 7.283E-01
8.472 5.906 1.241E-06 1.405E-01 7.024E-01
9.518 5.998 1.005E-06 1.355E-01 6.776E-01
10.574 6.090 8.136E-07 1.308E-01 6.542E-01
11.617 6.181 6.586E-07 1.265E-01 6.326E-01
12.627 6.273 5.332E-07 1.226E-01 6.130E-01
13.582 6.365 4.317E-07 1.191E-01 5.956E-01
14.469 6.457 3.495E-07 1.160E-01 5.802E-01
15.277 6.548 2.829E-07 1.134E-01 5.669E-01
16.000 6.640 2.290E-07 1.111E-01 5.556E-01
16.639 6.732 1.854E-07 1.092E-01 5.459E-01
17.197 6.824 1.501E-07 1.075E-01 5.377E-01
17.677 6.915 1.215E-07 1.062E-01 5.308E-01
18.088 7.007 9.838E-08 1.050E-01 5.251E-01
18.438 7.099 7.965E-08 1.041E-01 5.203E-01
18.734 7.191 6.448E-08 1.033E-01 5.163E-01
18.985 7.282 5.220E-08 1.026E-01 5.130E-01
19.198 7.374 4.226E-08 1.020E-01 5.102E-01
19.380 7.466 3.421E-08 1.016E-01 5.079E-01
19.538 7.558 2.770E-08 1.012E-01 5.058E-01
19.678 7.649 2.242E-08 1.008E-01 5.041E-01
19.804 7.741 1.815E-08 1.005E-01 5.025E-01
19.922 7.833 1.470E-08 1.002E-01 5.010E-01
20.037 7.925 1.190E-08 9.991E-02 4.995E-01
20.154 8.016 9.631E-09 9.962E-02 4.981E-01
20.277 8.108 7.797E-09 9.931E-02 4.966E-01
20.411 8.200 6.312E-09 9.898E-02 4.949E-01
20.562 8.292 5.110E-09 9.861E-02 4.931E-01
20.735 8.383 4.137E-09 9.820E-02 4.910E-01
20.937 8.475 3.349E-09 9.771E-02 4.886E-01
21.173 8.567 2.711E-09 9.715E-02 4.857E-01
21.453 8.659 2.195E-09 9.649E-02 4.825E-01
21.783 8.750 1.777E-09 9.573E-02 4.787E-01
22.172 8.842 1.439E-09 9.485E-02 4.742E-01
22.628 8.934 1.165E-09 9.384E-02 4.692E-01
23.158 9.026 9.429E-10 9.268E-02 4.634E-01
23.769 9.117 7.633E-10 9.139E-02 4.569E-01
24.464 9.209 6.179E-10 8.996E-02 4.498E-01
25.244 9.301 5.003E-10 8.841E-02 4.420E-01
26.106 9.393 4.050E-10 8.676E-02 4.338E-01
27.041 9.484 3.279E-10 8.503E-02 4.252E-01
28.037 9.576 2.654E-10 8.327E-02 4.163E-01
29.076 9.668 2.149E-10 8.151E-02 4.075E-01
30.136 9.760 1.740E-10 7.978E-02 3.989E-01
31.195 9.851 1.408E-10 7.813E-02 3.907E-01
32.231 9.943 1.140E-10 7.658E-02 3.829E-01
33.223 10.035 9.230E-11 7.516E-02 3.758E-01
34.155 10.127 7.472E-11 7.386E-02 3.693E-01
35.014 10.218 6.049E-11 7.271E-02 3.635E-01
35.796 10.310 4.897E-11 7.169E-02 3.585E-01
36.497 10.402 3.965E-11 7.080E-02 3.540E-01
37.121 10.494 3.210E-11 7.003E-02 3.501E-01
37.674 10.585 2.599E-11 6.936E-02 3.468E-01
38.163 10.677 2.104E-11 6.877E-02 3.439E-01
38.599 10.769 1.703E-11 6.826E-02 3.413E-01
38.992 10.861 1.379E-11 6.781E-02 3.390E-01
39.355 10.952 1.116E-11 6.739E-02 3.370E-01
39.699 11.044 9.036E-12 6.700E-02 3.350E-01
40.037 11.136 7.315E-12 6.663E-02 3.331E-01
40.383 11.228 5.922E-12 6.624E-02 3.312E-01
40.752 11.319 4.794E-12 6.584E-02 3.292E-01
41.161 11.411 3.881E-12 6.540E-02 3.270E-01
41.630 11.503 3.142E-12 6.490E-02 3.245E-01
42.182 11.595 2.544E-12 6.433E-02 3.216E-01
42.848 11.686 2.059E-12 6.365E-02 3.182E-01
43.664 11.778 1.667E-12 6.283E-02 3.141E-01
44.681 11.870 1.350E-12 6.184E-02 3.092E-01
45.964 11.962 1.093E-12 6.064E-02 3.032E-01
47.606 12.053 8.846E-13 5.917E-02 2.958E-01
49.738 12.145 7.161E-13 5.736E-02 2.868E-01
52.552 12.237 5.798E-13 5.513E-02 2.757E-01
56.348 12.328 4.694E-13 5.239E-02 2.620E-01
61.614 12.420 3.800E-13 4.901E-02 2.451E-01
69.206 12.512 3.076E-13 4.484E-02 2.242E-01
80.778 12.604 2.490E-13 3.969E-02 1.985E-01
100.000 12.695 2.016E-13 3.333E-02 1.667E-01
<--- read instructions pKas of the acids and bases in the solution
Carbonic acid
48 Phosphoric8acid L-Glutamic98
acid Acetic acid
Alanine Acid / Base Carbonic acid Phosphoric acid L-Glutamic acid
Charge of B -2 -3 -1
0 pKa1 6.352 2.148 2.230
0 pKa2 10.329 7.199 4.420
pKa3 12.350 9.950
pKa4
pKa5
SS pKa6
0 1.000E-01 pKw 13.997
0 2.000E-01
and and titrant (in mL) Remark: curves are simulated considering unit activity coefficients for all species (read rem
Sum
(initial vol.)
20.00 Dispersion simulation Titration speed
Nº of titrant additions S pH= 0.000 Slower 0
S Vol= 0.000 Faster delay (s)
ic, phosphoric and glutamic acids

ol/L, with 0.1 mol/L NaOH)
Volume
60of titrant (mL) 80 100 120
Dil. Factor h1 h2 h3 h4 h5
Titrant Carbonic
Phosphoric acid L-Glutamic acid Acetic acid Ammonia
(buret) acid
0.000E+00
1.276E-03
2.605E-03
4.045E-03
5.657E-03
7.509E-03
9.678E-03
1.225E-02
1.532E-02
1.902E-02
2.346E-02
2.881E-02
3.523E-02
4.289E-02
5.201E-02
6.276E-02
7.535E-02
8.992E-02
1.066E-01
1.254E-01
1.463E-01
1.691E-01
1.935E-01
2.190E-01
2.453E-01
2.717E-01
2.976E-01
3.224E-01
3.458E-01
3.674E-01
3.870E-01
4.044E-01
4.198E-01
4.331E-01
4.444E-01
4.541E-01
4.623E-01
4.692E-01
4.749E-01
4.797E-01
4.837E-01
4.870E-01
4.898E-01
4.921E-01
4.942E-01
4.959E-01
4.975E-01
4.990E-01
5.005E-01
5.019E-01
5.034E-01
5.051E-01
5.069E-01
5.090E-01
5.114E-01
5.143E-01
5.175E-01
5.213E-01
5.258E-01
5.308E-01
5.366E-01
5.431E-01
5.502E-01
5.580E-01
5.662E-01
5.748E-01
5.837E-01
5.925E-01
6.011E-01
6.093E-01
6.171E-01
6.242E-01
6.307E-01
6.365E-01
6.415E-01
6.460E-01
6.499E-01
6.532E-01
6.561E-01
6.587E-01
6.610E-01
6.630E-01
6.650E-01
6.669E-01
6.688E-01
6.708E-01
6.730E-01
6.755E-01
6.784E-01
6.818E-01
6.859E-01
6.908E-01
6.968E-01
7.042E-01
7.132E-01
7.243E-01
7.380E-01
7.549E-01
7.758E-01
8.015E-01
8.333E-01
Click on K2 to Q2; select acids/bases; click on J2; read M1
mic acid Acetic acid1 Ammonia 2 Histamine112 Alanine 17
Acetic acid Ammonia Histamine Alanine Strong ACID
-1 0 0 -1 -1
4.757 9.244 6.040 2.348 -6
9.750 9.867
nts for all species (read remark in A20)
Color coding
Change criteriously
h6 h7 h1 titrant h2 titrant h3 titrant

Strong ACID Strong BASE Carbonic ac.
Histamine Alanine
1.9970 1.0000
1.9963 1.0000
1.9954 1.0000
1.9943 1.0000
1.9930 1.0000
1.9914 1.0000
1.9894 1.0000
1.9869 1.0000
1.9839 1.0000
1.9802 1.0000
1.9756 1.0000
1.9700 1.0000
1.9632 1.0000
1.9550 1.0000
1.9450 1.0000
1.9329 1.0000
1.9184 1.0000
1.9011 1.0000
1.8806 1.0000
1.8566 1.0000
1.8286 1.0000
1.7965 1.0000
1.7601 1.0000
1.7195 1.0000
1.6749 1.0000
1.6270 1.0000
1.5764 1.0000
1.5241 1.0000
1.4713 1.0000
1.4191 1.0000
1.3687 1.0000
1.3209 1.0000
1.2766 1.0000
1.2362 1.0000
1.2000 1.0000
1.1680 1.0000
1.1402 1.0000
1.1161 1.0000
1.0956 1.0000
1.0781 1.0000
1.0633 1.0000
1.0508 1.0000
1.0401 1.0000
1.0310 1.0000
1.0231 1.0000
1.0161 1.0000
1.0098 1.0000
1.0039 1.0000
0.9981 1.0000
0.9923 1.0000
0.9862 1.0000
0.9795 1.0000
0.9719 1.0000
0.9633 1.0000
0.9532 1.0000
0.9414 1.0000
0.9274 1.0000
0.9110 1.0000
0.8915 1.0000
0.8688 1.0000
0.8423 1.0000
0.8119 1.0000
0.7772 1.0000
0.7383 1.0000
0.6953 1.0000
0.6487 1.0000
0.5991 1.0000
0.5474 1.0000
0.4946 1.0000
0.4421 1.0000
0.3908 1.0000
0.3418 1.0000
0.2959 1.0000
0.2539 1.0000
0.2160 1.0000
0.1823 1.0000
0.1529 1.0000
0.1275 1.0000
0.1058 1.0000
0.0874 1.0000
0.0720 1.0000
0.0591 1.0000
0.0484 1.0000
0.0395 1.0000
0.0322 1.0000
0.0263 1.0000
0.0214 1.0000
0.0174 0.9999
0.0141 0.9999
0.0114 0.9999
0.0093 0.9999
0.0075 0.9999
0.0061 0.9998
0.0049 0.9998
0.0040 0.9997
0.0032 0.9997
0.0026 0.9996
0.0021 0.9995
0.0017 0.9994
0.0014 0.9993
0.0011 0.9991
Overall protonation constants = bp = SKp (calculated by the progr
Titrant Titrand
Phosphoric L-Glutamic
Strong BASE Carbonic ac. Acid / Base Carbonic acid
acid acid
-1 -2 Charge of B -2 -3 -1
15.745 6.352 bp1 2.133E+10 2.239E+12 8.913E+09
10.329 bp2 4.797E+16 3.540E+19 2.344E+14
bp3 4.977E+21 3.981E+16
bp4
bp5
bp6
Kw 1.007E-14
SKp (calculated by the program) pKa(n) = -log Kd(HB-->B) = log Kp(1)
Titrant
Acetic acid Ammonia Histamine Alanine Strong ACID Strong BASE
-1 0 0 -1 -1 -1
5.715E+04 1.754E+09 5.623E+09 7.362E+09 1.000E-06 5.559E+15
6.166E+15 1.641E+12
Titrand Click on J2 to use these pKas in the Simulation
Phosphoric L-Glutamic
Carbonic ac. Acid / Base Carbonic acid Acetic acid
acid acid
-2 Charge of B -2 -3 -1 -1
2.133E+10 pKa1 = logKpn 6.352 2.148 2.230 4.757
4.797E+16 pKa2 = logKpn-1 10.329 7.199 4.420
pKa3 = logKpn-2 12.350 9.950
pKa4 = logKpn-3
pKa5 = logKpn-4
pKa6 = logKpn-5
e Simulation
Ammonia Histamine Alanine
0 0 -1
9.244 6.040 2.348
9.750 9.867
Curvas anteriores retidas
Vol
1
0
0.017569
0.035893
0.055752
0.077992
0.103553
0.133509
0.169111
0.211827
0.263401
0.325906
0.401808
0.494036
0.606051
0.741915
0.906347
1.104758
1.343251
1.628555
1.96788
2.368645
2.838069
3.382592
4.007135
4.714236
5.503155
6.369084
7.302648
8.28987
9.312733
10.35036
11.38063
12.38206
13.33557
14.22576
15.04177
15.77735
16.43056
17.00304
17.4991
17.92488
18.28755
18.59471
18.85385
19.07217
19.25628
19.41223
19.54543
19.66075
19.76254
19.85478
19.94115
20.02513
20.11013
20.19961
20.29714
20.40658
20.53212
20.67843
20.85071
21.05476
21.29703
21.58452
21.92472
22.32532
22.79385
23.33712
23.96054
24.66723
25.45716
26.32638
27.26648
28.26456
29.30371
30.36422
31.42518
32.46639
33.47021
34.423
35.31607
36.14599
36.91444
37.62774
38.29623
38.93372
39.55717
40.18666
40.84571
41.56214
42.36943
43.309
44.43361
45.81256
47.54005
49.74867
52.63272
56.4904
61.80597
69.42431
80.9672
100
Curvas anteriores retidas
pH Vol pH Vol pH Vol pH Vol pH
1 2 2 3 3 4 4 5 5
3.676458 0 1.719914
3.766653 1.474024 1.82967
3.856847 2.973661 1.939427
3.947042 4.501518 2.049183
4.037237 6.050433 2.158939
4.127432 7.602688 2.268695
4.217627 9.131694 2.378452
4.307822 10.60585 2.488208
4.398017 11.9935 2.597964
4.488211 13.26777 2.70772
4.578406 14.40985 2.817477
4.668601 15.41045 2.927233
4.758796 16.26926 3.036989
4.848991 16.99317 3.146745
4.939186 17.59401 3.256502
5.029381 18.08625 3.366258
5.119575 18.48521 3.476014
5.20977 18.80574 3.58577
5.299965 19.06143 3.695527
5.39016 19.26424 3.805283
5.480355 19.42439 3.915039
5.57055 19.5504 4.024795
5.660745 19.64926 4.134552
5.750939 19.72666 4.244308
5.841134 19.78715 4.354064
5.931329 19.83437 4.46382
6.021524 19.87119 4.573577
6.111719 19.89988 4.683333
6.201914 19.92223 4.793089
6.292109 19.93963 4.902845
6.382303 19.9532 5.012602
6.472498 19.96378 5.122358
6.562693 19.97204 5.232114
6.652888 19.97851 5.34187
6.743083 19.98361 5.451627
6.833278 19.98766 5.561383
6.923473 19.99092 5.671139
7.013667 19.9936 5.780895
7.103862 19.99587 5.890652
7.194057 19.99787 6.000408
7.284252 19.99974 6.110164
7.374447 20.00159 6.21992
7.464642 20.00354 6.329677
7.554837 20.00572 6.439433
7.645031 20.00826 6.549189
7.735226 20.01133 6.658945
7.825421 20.01513 6.768702
7.915616 20.0199 6.878458
8.005811 20.02594 6.988214
8.096006 20.03365 7.09797
8.186201 20.0435 7.207727
8.276395 20.05612 7.317483
8.36659 20.07232 7.427239
8.456785 20.09311 7.536995
8.54698 20.11979 7.646752
8.637175 20.15403 7.756508
8.72737 20.19792 7.866264
8.817565 20.25414 7.97602
8.907759 20.32605 8.085777
8.997954 20.41787 8.195533
9.088149 20.53483 8.305289
9.178344 20.68339 8.415045
9.268539 20.87136 8.524802
9.358734 21.10808 8.634558
9.448929 21.4044 8.744314
9.539123 21.77257 8.85407
9.629318 22.22575 8.963827
9.719513 22.77724 9.073583
9.809708 23.43908 9.183339
9.899903 24.22025 9.293095
9.990098 25.12435 9.402852
10.08029 26.14733 9.512608
10.17049 27.27568 9.622364
10.26068 28.48588 9.73212
10.35088 29.74568 9.841876
10.44107 31.01731 9.951633
10.53127 32.26204 10.06139
10.62146 33.44507 10.17115
10.71166 34.53952 10.2809
10.80185 35.5286 10.39066
10.89205 36.40602 10.50041
10.98224 37.17477 10.61017
11.07244 37.84515 10.71993
11.16263 38.43268 10.82968
11.25283 38.95634 10.93944
11.34302 39.43744 11.0492
11.43322 39.89922 11.15895
11.52341 40.36702 11.26871
11.61361 40.86927 11.37846
11.7038 41.43904 11.48822
11.79399 42.11667 11.59798
11.88419 42.95354 11.70773
11.97438 44.01792 11.81749
12.06458 45.40426 11.92725
12.15477 47.24864 12.037
12.24497 49.75586 12.14676
12.33516 53.25055 12.25651
12.42536 58.28133 12.36627
12.51555 65.85656 12.47603
12.60575 78.05822 12.58578
12.69594 100 12.69554
Vol pH Vol pH Vol pH Vol pH Vol
6 6 7 7 8 8 9 9 10
pH Vol pH Vol pH Vol pH
10 11 11 12 12 13 13
Distribution Diagrams, Buffer Capacity and Protonation Curves
Acid/base system Overall protonation constants
Histidine 113 for the pKas

pKa1 = logKpn 1.700 b1
of the acid/base system pKa2 = logKpn-1 6.020 b2
Histidine pKa3 = logKpn-2 9.080 b3
a) as a function of pH and b) overlaid on pKa4 = logKpn-3 b4
1 pKa5 = logKpn-4 b5
Simulated titration curve
pKa6 = logKpn-5 b6
Buffer Capacity to be plotted for Charge of B -1 Protonations
concentration (mol/L) 1.000000 pKw 13.997
a i
Di s t r ibut ion o f Hi B sp ec ie s
1 .000
<— aH iB
aB —>
0 .800
0 .600
0 .400
0 .200
0 .000
0 .0 0 0 1 .0 0 0 2 .0 0 0 3 .0 0 0 4 .0 0 0 5 .0 0 0 6 .0 0 0p H
7.0 00 8 .0 0 0 9 .0 0 0 10.0 00 11 .0 0 0 1 2 .0 0 0 1 3 .0 0
b u ffe r c a p a c ity
<— a Hi B
a B
—>
Bu ff er capa c it y
0 .7 9 0
0 .6 9 0
0 .5 9 0
0 .4 9 0
0 .3 9 0
0 .2 9 0
0 .1 9 0
0 .0 9 0
-0 .0 10
0 .0 0 0 1.0 0 0 2 .0 0 0 3 .0 0 0 4 .0 0 0 5 .0 00 6 .0 0 0 7
p .0 0 0
H 8.000 9 .0 0 0 1 0 .0 0 0 11.000 1 2 .0 0 0 1 3 .0 0
Distribution of HiB species <— aHiB aB—>
0.000
-1.000
-2.000
log ai
-3.000
-4.000
-5.000
-6.000
lo g b u ffe r c a p a c ity
-7.000
-8.000
0.000 1.000 2.000 3.000 4.000 5.000 6.000pH7.000 8.000 9.000 10.000 11.000 12.00013.00
log buf fer capa c ity
0.000
-1.000
-2.000
-3.000
-4.000
-5.000
-6.000
0 .000 1 .0 0 0 2 .0 0 0 3 .0 0 0 4 .0 0 0 5.0 0 0 6 .0 0 0 p
7 .H
0 00 8 .0 0 0 9 .00 0 1 0 .0 0 0 11 .0 0 0 1 2 .0 0 0 1 3 .0 0
Average protonation (hm) of the base B
average protonation
3.500
3.000
2.500
2.000
1.500
1.000
0.500
0.000
0.000 1.000 2.000 3.000 4.000 5.000 6.000pH7.000 8.000 9.000 10.000 11.000 12.00013.00
c h a rg e
M ean char g e ( zm) o f spe c ie s Hi B

2.500
2.000
1.500
1.000
0.500
0.000
- 0.500
- 1.000
- 1.500
0.000 1 .0 0 0 2 .0 0 0 3 .0 0 0 4 .0 0 0 5 .0 0 0 6 .0 0 0 7
p .H000 8 .0 0 0 9 .0 0 0 1 0 .0 0 0 11 .0 0 0 1 2 .0 0 0 13 .00
<--- read comment
ation Curves
protonation constants Color coding of species in all graphics Warning:
bp aB All curves and the isoelectric point
1.202E+09 a HB are estimated disregarding ionic
1.259E+15 a H2B strength effects. To refine values,
6.310E+16 a H3B point by point, use pH_calc.
a H4B Data ID on curves
a H5B How to copy/paste a curve
a H6B How to change the axis of a curve
3
Isoelectric Point aprox. at pH 7.55
—>
11 .0 0 0 1 2.00 01 3 . 0 0 0 1 4 .0 0 0
Distribution of HiB species along a titration

1.000 <— aHiB aB
0.800
0.600
ai
0.400
0.200
b u ffe r c a p a c ity
0.000
0.000 20.000 40.000 Volume
60.000 (mL) 80.000
Bu ff er capa c ity a lon ga a titr at io n
0.790
0.690
0.590
0.490
0.390
0.290
0.190
0.090
0 11.0 0 0 1 2 .0 0 0 1 3 .0 0 0 1 4 .0 0 0 -0 .0 1 0
0. 000 2 0 .0 0 0 40 .0 0 0 Vo lu6m0e.0(m
0 0L ) 8 0 .0 0 0
lo g a i
Di s tr ib utio n of Hi B spe c ie s alo ng a t itr ation
0 .0 0 0
<— aHiB
-1 .0 0 0
-2 .0 0 0
-3 .0 0 0
-4 .0 0 0
-5 .0 0 0
-6 .0 0 0
-7 .0 0 0
-8 .0 0 0
0 .0 0 0 2 0 .0 0 0 40.0 00 Vo lume
60(.m00
L 0
) 8 0.0 00
lo g b u ffe r c a p a c ity
11.000 12.00013.00014.000
log b uff er cap acit y alo ng a t itr ation
0.000
-1 .0 0 0
-2 .0 0 0
-3 .0 0 0
-4 .0 0 0
-5 .0 0 0
-6 .0 0 0
0. 000 20.000 4 0 .0 0 0 Volum
6 0e
.0(0m0L) 8 0 .0 0 0
11.0 00 1 2 .0 0 0 1 3 .0 0 0 1 4 .0 0 0
a v e ra g e p ro to n a t
Av e rag e pr ot onat io n (h m) o f t he base alo ng a t itr ation
3 .0 0 0
2 .5 0 0
2 .0 0 0
1 .5 0 0
1 .0 0 0
0 .5 0 0
0 .0 0 0
0 .0 0 0 2 0 .0 0 0 4 0 .0 0 0 Vo lu 6
me0.(0
m 0L0 ) 8 0 .0 0 0
11.000 12.00013.00014.000
c h a rg e
M ean ch arg e ( zm) of spe c ie s Hi B a lon g a titr ation

2 .0 0 0
1 .5 0 0
1 .0 0 0
0 .5 0 0
0 .0 0 0
-0 .500
-1 .000
-1 .500
0 .0 0 0 20.000 4 0 .0 0 0 Vo l6um
0 e
.0 0(m
0 L ) 80.000
11 .0 0 0 1 2 .0 0 0 1 3 .0 0 0 14 .000
Color coding
Change criteriously
Molar fraction of each species as
pH h
0.000 2.980
0.200 2.969
a titration 0.400 2.952
14 0.600 2.926
<— aHiB aB—> 0.800 2.888
1.000 2.834
1.200 2.760
1.400 2.666
1.600 2.557
1.800 2.443
pH 2.000 2.334
2.200 2.240
7 2.400 2.166
2.600 2.111
2.800 2.073
3.000 2.047
3.200 2.029
3.400 2.017
3.600 2.009
3.800 2.002
4.000 1.996
0
4.200 1.988
4.400 1.979
Volume
60.000 (mL) 80.000 100.000 120.000 4.600 1.965
4.800 1.944
on
14
p
H
7
5.000 1.913
Vo lum
6 0e.0(m
0 0L ) 80.000 1 0 0 .0 0 0 120
0
.0 0 0
5.200 1.869
5.400 1.807
5.600 1.724
5.800 1.624
6.000 1.511
6.200 1.397
6.400 1.292
6.600 1.205
6.800 1.137
7.000 1.087
7.200 1.049
7.400 1.020
7.600 0.994
7.800 0.966
8.000 0.934
8.200 0.890
8.400 0.831
8.600 0.754
8.800 0.657
9.000 0.547
9.200 0.432
9.400 0.324
a t itr atio n
<— aH iB
aB —>
p
14
7
H
9.600 0.232
lu me
60(m
.0 0
L 0
) 8 0 .0 0 0 1 0 0 .0 0 0 12 0.0
0
00
9.800 0.160
10.000 0.107
10.200 0.071
10.400 0.046
10.600 0.029
10.800 0.019
11.000 0.012
11.200 0.008
11.400 0.005
11.600 0.003
11.800 0.002
12.000 0.001
12.200 0.001
12.400 0.000
12.600 0.000
12.800 0.000
13.000 0.000
13.200 0.000
13.400 0.000
13.600 0.000
13.800 0.000
14.000 0.000
tio n
14
pH
Vo lum
6 0e.0(m
0 0L ) 8 0 .0 0 0 1 0 0 .0 0 0 1 2 0 .0 0 0
base alo ng a t it r ation 14
p H
olum6e0.
( 0
m 0L0) 8 0 .0 0 0 1 0 0 .0 0 0 1 2 0 .0 0 0
Hi B a long a t it rat io n 14
p H
Volu
60m.0e0(
0mL) 8 0 .0 0 0 1 0 0 .0 0 0 1 2 0 .0 0 0
Do not change or delet
Options of the A8 slide

Simulated titration curv
Titration curve under E
Titration curve under R
No titration curve
r fraction of each species as a funciton of pH Molar fraction of each s

alpha 0 alpha 1 alpha 2 alpha 3 alpha 4 alpha 5 alpha 6 Buffer
B HB H2B H3B H4 B H5 B H6B Capacity Vol pH
0.000 0.000 0.020 0.980 2.347 0.000 3.521
0.000 0.000 0.031 0.969 1.521 0.026 3.612
0.000 0.000 0.048 0.952 1.021 0.052 3.704
0.000 0.000 0.074 0.926 0.735 0.081 3.796
0.000 0.000 0.112 0.888 0.594 0.114 3.888
0.000 0.000 0.166 0.834 0.550 0.151 3.979
0.000 0.000 0.240 0.760 0.566 0.195 4.071
0.000 0.000 0.334 0.666 0.604 0.248 4.163
0.000 0.000 0.443 0.557 0.626 0.311 4.255
0.000 0.000 0.557 0.443 0.605 0.388 4.346
0.000 0.000 0.666 0.334 0.535 0.481 4.438
0.000 0.000 0.760 0.240 0.435 0.593 4.530
0.000 0.000 0.833 0.166 0.329 0.730 4.622
0.000 0.000 0.888 0.112 0.235 0.896 4.713
0.000 0.001 0.926 0.074 0.162 1.097 4.805
0.000 0.001 0.951 0.048 0.109 1.339 4.897
0.000 0.001 0.968 0.031 0.073 1.630 4.989
0.000 0.002 0.978 0.020 0.051 1.976 5.080
0.000 0.004 0.984 0.012 0.038 2.386 5.172
0.000 0.006 0.986 0.008 0.032 2.868 5.264
0.000 0.009 0.986 0.005 0.033 3.427 5.356
0.000 0.015 0.982 0.003 0.041 4.069 5.447
0.000 0.023 0.975 0.002 0.057 4.797 5.539
0.000 0.037 0.962 0.001 0.084 5.610 5.631
0.000 0.057 0.942 0.001 0.125 6.501 5.723
0.000 0.087 0.912 0.000 0.184 7.460 5.814
0.000 0.131 0.868 0.000 0.264 8.472 5.906
0.000 0.193 0.806 0.000 0.360 9.518 5.998
0.000 0.275 0.724 0.000 0.460 10.574 6.090
0.000 0.376 0.624 0.000 0.542 11.617 6.181
0.000 0.488 0.511 0.000 0.577 12.627 6.273
0.001 0.602 0.398 0.000 0.555 13.582 6.365
0.001 0.705 0.294 0.000 0.483 14.469 6.457
0.003 0.790 0.208 0.000 0.387 15.277 6.548
0.004 0.854 0.142 0.000 0.293 16.000 6.640
0.007 0.898 0.094 0.000 0.217 16.639 6.732
0.012 0.927 0.061 0.000 0.164 17.197 6.824
0.020 0.941 0.039 0.000 0.135 17.677 6.915
0.031 0.944 0.025 0.000 0.129 18.088 7.007
0.049 0.935 0.016 0.000 0.146 18.438 7.099
0.076 0.914 0.010 0.000 0.187 18.734 7.191
0.116 0.878 0.006 0.000 0.252 18.985 7.282
0.172 0.824 0.003 0.000 0.339 19.198 7.374
0.248 0.750 0.002 0.000 0.437 19.380 7.466
0.344 0.655 0.001 0.000 0.524 19.538 7.558
0.454 0.546 0.001 0.000 0.573 19.678 7.649
0.568 0.431 0.000 0.000 0.566 19.804 7.741
0.676 0.324 0.000 0.000 0.505 19.922 7.833
0.768 0.232 0.000 0.000 0.411 20.037 7.925
0.840 0.160 0.000 0.000 0.310 20.154 8.016
0.893 0.107 0.000 0.000 0.221 20.277 8.108
0.929 0.071 0.000 0.000 0.151 20.411 8.200
0.954 0.046 0.000 0.000 0.101 20.562 8.292
0.971 0.029 0.000 0.000 0.066 20.735 8.383
0.981 0.019 0.000 0.000 0.044 20.937 8.475
0.988 0.012 0.000 0.000 0.029 21.173 8.567
0.992 0.008 0.000 0.000 0.021 21.453 8.659
0.995 0.005 0.000 0.000 0.017 21.783 8.750
0.997 0.003 0.000 0.000 0.016 22.172 8.842
0.998 0.002 0.000 0.000 0.019 22.628 8.934
0.999 0.001 0.000 0.000 0.026 23.158 9.026
0.999 0.001 0.000 0.000 0.038 23.769 9.117
1.000 0.000 0.000 0.000 0.059 24.464 9.209
1.000 0.000 0.000 0.000 0.093 25.244 9.301
1.000 0.000 0.000 0.000 0.147 26.106 9.393
1.000 0.000 0.000 0.000 0.232 27.041 9.484
1.000 0.000 0.000 0.000 0.368 28.037 9.576
1.000 0.000 0.000 0.000 0.583 29.076 9.668
1.000 0.000 0.000 0.000 0.923 30.136 9.760
1.000 0.000 0.000 0.000 1.463 31.195 9.851
1.000 0.000 0.000 0.000 2.319 32.231 9.943
33.223 10.035
34.155 10.127
35.014 10.218
35.796 10.310
36.497 10.402
37.121 10.494
37.674 10.585
38.163 10.677
38.599 10.769
38.992 10.861
39.355 10.952
39.699 11.044
40.037 11.136
40.383 11.228
40.752 11.319
41.161 11.411
41.630 11.503
42.182 11.595
42.848 11.686
43.664 11.778
44.681 11.870
45.964 11.962
47.606 12.053
49.738 12.145
52.552 12.237
56.348 12.328
61.614 12.420
69.206 12.512
80.778 12.604
100.000 12.695
not change or delete
ptions of the A8 slider

mulated titration curve
ration curve under Evaluation
ration curve under Regression
titration curve
olar fraction of each species during titration

alpha 0 alpha 1 alpha 2 alpha 3 alpha 4 alpha 5 alpha 6
h B HB H2B H3 B H4B H5B H6B
2.012 0.000 0.003 0.982 0.015
2.008 0.000 0.004 0.984 0.012
2.005 0.000 0.005 0.985 0.010
2.002 0.000 0.006 0.986 0.008
1.999 0.000 0.007 0.986 0.006
1.996 0.000 0.009 0.986 0.005
1.993 0.000 0.011 0.985 0.004
1.990 0.000 0.014 0.983 0.003
1.986 0.000 0.017 0.980 0.003
1.981 0.000 0.021 0.977 0.002
1.976 0.000 0.025 0.973 0.002
1.970 0.000 0.031 0.967 0.001
1.963 0.000 0.038 0.960 0.001
1.954 0.000 0.047 0.952 0.001
1.943 0.000 0.057 0.942 0.001
1.931 0.000 0.070 0.929 0.001
1.915 0.000 0.085 0.914 0.000
1.897 0.000 0.103 0.897 0.000
1.876 0.000 0.124 0.875 0.000
1.851 0.000 0.149 0.851 0.000
1.822 0.000 0.178 0.822 0.000
1.789 0.000 0.211 0.789 0.000
1.752 0.000 0.248 0.751 0.000
1.710 0.000 0.290 0.710 0.000
1.665 0.000 0.335 0.665 0.000
1.616 0.000 0.384 0.616 0.000
1.565 0.000 0.435 0.565 0.000
1.512 0.000 0.487 0.513 0.000
1.459 0.001 0.540 0.460 0.000
1.407 0.001 0.591 0.408 0.000
1.357 0.001 0.641 0.358 0.000
1.310 0.001 0.688 0.311 0.000
1.266 0.002 0.731 0.267 0.000
1.226 0.002 0.770 0.228 0.000
1.190 0.003 0.804 0.193 0.000
1.158 0.004 0.834 0.162 0.000
1.130 0.005 0.860 0.135 0.000
1.106 0.006 0.882 0.112 0.000
1.085 0.008 0.900 0.093 0.000
1.067 0.010 0.914 0.076 0.000
1.051 0.012 0.926 0.062 0.000
1.036 0.015 0.934 0.051 0.000
1.023 0.018 0.940 0.042 0.000
1.011 0.023 0.943 0.034 0.000
0.999 0.028 0.944 0.027 0.000
0.987 0.035 0.943 0.022 0.000
0.975 0.043 0.939 0.018 0.000
0.962 0.053 0.933 0.014 0.000
0.947 0.065 0.924 0.012 0.000
0.930 0.079 0.912 0.009 0.000
0.912 0.096 0.897 0.007 0.000
0.890 0.116 0.878 0.006 0.000
0.865 0.139 0.856 0.005 0.000
0.837 0.167 0.830 0.004 0.000
0.804 0.198 0.799 0.003 0.000
0.768 0.234 0.764 0.002 0.000
0.727 0.274 0.724 0.002 0.000
0.683 0.318 0.680 0.001 0.000
0.635 0.366 0.633 0.001 0.000
0.584 0.416 0.583 0.001 0.000
0.532 0.468 0.531 0.001 0.000
0.479 0.521 0.478 0.000 0.000
0.427 0.574 0.426 0.000 0.000
0.376 0.624 0.375 0.000 0.000
0.328 0.672 0.327 0.000 0.000
0.283 0.717 0.283 0.000 0.000
0.242 0.758 0.242 0.000 0.000
0.205 0.795 0.205 0.000 0.000
0.173 0.827 0.173 0.000 0.000
0.145 0.855 0.145 0.000 0.000
0.121 0.879 0.121 0.000 0.000
0.100 0.900 0.100 0.000 0.000
0.082 0.918 0.082 0.000 0.000
0.068 0.932 0.068 0.000 0.000
0.056 0.944 0.056 0.000 0.000
0.046 0.954 0.045 0.000 0.000
0.037 0.963 0.037 0.000 0.000
0.030 0.970 0.030 0.000 0.000
0.025 0.975 0.025 0.000 0.000
0.020 0.980 0.020 0.000 0.000
0.016 0.984 0.016 0.000 0.000
0.013 0.987 0.013 0.000 0.000
0.011 0.989 0.011 0.000 0.000
0.009 0.991 0.009 0.000 0.000
0.007 0.993 0.007 0.000 0.000
0.006 0.994 0.006 0.000 0.000
0.005 0.995 0.005 0.000 0.000
0.004 0.996 0.004 0.000 0.000
0.003 0.997 0.003 0.000 0.000
0.002 0.998 0.002 0.000 0.000
0.002 0.998 0.002 0.000 0.000
0.002 0.998 0.002 0.000 0.000
0.001 0.999 0.001 0.000 0.000
0.001 0.999 0.001 0.000 0.000
0.001 0.999 0.001 0.000 0.000
0.001 0.999 0.001 0.000 0.000
0.001 0.999 0.001 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
logarithm of molar fraction of each species as a funciton of pH
scaling scaling scaling Buffer log alpha 0 log alpha 1 log alpha 2 log alpha 3
pH/14 n*pH/8 n*pH/6 Capacity pH B HB H2B H3B
0.251 0.754 0.201 0.042 0.000 -16.808 -7.729 -1.709 -0.009
0.258 0.774 0.206 0.037 0.200 -16.213 -7.333 -1.514 -0.014
0.265 0.794 0.212 0.034 0.400 -15.621 -6.941 -1.321 -0.021
0.271 0.813 0.217 0.032 0.600 -15.033 -6.553 -1.133 -0.033
0.278 0.833 0.222 0.032 0.800 -14.451 -6.171 -0.951 -0.051
0.284 0.853 0.227 0.033 1.000 -13.879 -5.799 -0.779 -0.079
0.291 0.872 0.233 0.035 1.200 -13.319 -5.439 -0.619 -0.119
0.297 0.892 0.238 0.039 1.400 -12.776 -5.096 -0.476 -0.176
0.304 0.912 0.243 0.045 1.600 -12.254 -4.774 -0.354 -0.254
0.310 0.931 0.248 0.052 1.800 -11.754 -4.474 -0.254 -0.354
0.317 0.951 0.254 0.062 2.000 -11.276 -4.196 -0.176 -0.476
0.324 0.971 0.259 0.073 2.200 -10.819 -3.939 -0.119 -0.619
0.330 0.990 0.264 0.088 2.400 -10.379 -3.699 -0.079 -0.779
0.337 1.010 0.269 0.106 2.600 -9.952 -3.472 -0.052 -0.952
0.343 1.030 0.275 0.127 2.800 -9.533 -3.253 -0.033 -1.133
0.350 1.049 0.280 0.152 3.000 -9.122 -3.042 -0.022 -1.322
0.356 1.069 0.285 0.181 3.200 -8.714 -2.834 -0.014 -1.514
0.363 1.089 0.290 0.214 3.400 -8.310 -2.630 -0.010 -1.710
0.369 1.108 0.296 0.252 3.600 -7.907 -2.427 -0.007 -1.907
0.376 1.128 0.301 0.293 3.800 -7.506 -2.226 -0.006 -2.106
0.383 1.148 0.306 0.338 4.000 -7.106 -2.026 -0.006 -2.306
0.389 1.167 0.311 0.384 4.200 -6.708 -1.828 -0.008 -2.508
0.396 1.187 0.317 0.431 4.400 -6.311 -1.631 -0.011 -2.711
0.402 1.207 0.322 0.475 4.600 -5.917 -1.437 -0.017 -2.917
0.409 1.226 0.327 0.514 4.800 -5.526 -1.246 -0.026 -3.126
0.415 1.246 0.332 0.546 5.000 -5.140 -1.060 -0.040 -3.340
0.422 1.266 0.337 0.567 5.200 -4.761 -0.881 -0.061 -3.561
0.428 1.285 0.343 0.577 5.400 -4.393 -0.713 -0.093 -3.793
0.435 1.305 0.348 0.574 5.600 -4.040 -0.560 -0.140 -4.040
0.442 1.325 0.353 0.559 5.800 -3.705 -0.425 -0.205 -4.305
0.448 1.344 0.358 0.533 6.000 -3.391 -0.311 -0.291 -4.591
0.455 1.364 0.364 0.498 6.200 -3.101 -0.221 -0.401 -4.901
0.461 1.384 0.369 0.457 6.400 -2.832 -0.152 -0.532 -5.232
0.468 1.403 0.374 0.413 6.600 -2.583 -0.103 -0.683 -5.583
0.474 1.423 0.379 0.368 6.800 -2.349 -0.069 -0.849 -5.949
0.481 1.443 0.385 0.324 7.000 -2.126 -0.047 -1.027 -6.326
0.487 1.462 0.390 0.283 7.200 -1.913 -0.033 -1.213 -6.713
0.494 1.482 0.395 0.246 7.400 -1.706 -0.026 -1.406 -7.106
0.501 1.502 0.400 0.214 7.600 -1.505 -0.025 -1.605 -7.505
0.507 1.521 0.406 0.187 7.800 -1.309 -0.029 -1.809 -7.909
0.514 1.541 0.411 0.166 8.000 -1.119 -0.039 -2.019 -8.319
0.520 1.561 0.416 0.149 8.200 -0.936 -0.056 -2.236 -8.736
0.527 1.580 0.421 0.137 8.400 -0.764 -0.084 -2.464 -9.164
0.533 1.600 0.427 0.130 8.600 -0.605 -0.125 -2.705 -9.605
0.540 1.619 0.432 0.128 8.800 -0.464 -0.184 -2.964 -10.064
0.546 1.639 0.437 0.131 9.000 -0.343 -0.263 -3.243 -10.543
0.553 1.659 0.442 0.139 9.200 -0.245 -0.365 -3.545 -11.045
0.559 1.678 0.448 0.151 9.400 -0.170 -0.490 -3.870 -11.570
0.566 1.698 0.453 0.169 9.600 -0.115 -0.635 -4.215 -12.115
0.573 1.718 0.458 0.191 9.800 -0.076 -0.796 -4.576 -12.676
0.579 1.737 0.463 0.219 10.000 -0.049 -0.969 -4.949 -13.249
0.586 1.757 0.469 0.252 10.200 -0.032 -1.152 -5.332 -13.832
0.592 1.777 0.474 0.290 10.400 -0.020 -1.340 -5.720 -14.420
0.599 1.796 0.479 0.331 10.600 -0.013 -1.533 -6.113 -15.013
0.605 1.816 0.484 0.375 10.800 -0.008 -1.728 -6.508 -15.608
0.612 1.836 0.490 0.420 11.000 -0.005 -1.925 -6.905 -16.205
0.618 1.855 0.495 0.464 11.200 -0.003 -2.123 -7.303 -16.803
0.625 1.875 0.500 0.505 11.400 -0.002 -2.322 -7.702 -17.402
0.632 1.895 0.505 0.538 11.600 -0.001 -2.521 -8.101 -18.001
0.638 1.914 0.511 0.563 11.800 -0.001 -2.721 -8.501 -18.601
0.645 1.934 0.516 0.576 12.000 -0.001 -2.921 -8.900 -19.200
0.651 1.954 0.521 0.576 12.200 0.000 -3.120 -9.300 -19.800
0.658 1.973 0.526 0.565 12.400 0.000 -3.320 -9.700
0.664 1.993 0.531 0.541 12.600 0.000 -3.520 -10.100
0.671 2.013 0.537 0.508 12.800 0.000 -3.720 -10.500
0.677 2.032 0.542 0.468 13.000 0.000 -3.920 -10.900
0.684 2.052 0.547 0.423 13.200 0.000 -4.120 -11.300
0.691 2.072 0.552 0.376 13.400 0.000 -4.320 -11.700
0.697 2.091 0.558 0.330 13.600 0.000 -4.520 -12.100
0.704 2.111 0.563 0.285 13.800 0.000 -4.720 -12.500
0.710 2.131 0.568 0.244 14.000 0.000 -4.920 -12.900
0.717 2.150 0.573 0.207
0.723 2.170 0.579 0.175
0.730 2.190 0.584 0.146
0.736 2.209 0.589 0.121
0.743 2.229 0.594 0.101
0.750 2.249 0.600 0.083
0.756 2.268 0.605 0.069
0.763 2.288 0.610 0.057
0.769 2.308 0.615 0.047
0.776 2.327 0.621 0.039
0.782 2.347 0.626 0.032
0.789 2.367 0.631 0.027
0.795 2.386 0.636 0.023
0.802 2.406 0.642 0.020
0.809 2.426 0.647 0.018
0.815 2.445 0.652 0.017
0.822 2.465 0.657 0.016
0.828 2.485 0.663 0.016
0.835 2.504 0.668 0.017
0.841 2.524 0.673 0.019
0.848 2.544 0.678 0.021
0.854 2.563 0.684 0.024
0.861 2.583 0.689 0.029
0.867 2.602 0.694 0.034
0.874 2.622 0.699 0.042
0.881 2.642 0.704 0.051
0.887 2.661 0.710 0.062
0.894 2.681 0.715 0.076
0.900 2.701 0.720 0.094
0.907 2.720 0.725 0.116
logarithm of molar fraction of each species during titration
log alpha 4log alpha 5log alpha 6 Buffer same same log alpha 0 log alpha 1 log alpha 2
H4B H5B H6B Capacity Vol pH B HB H2B
0.370 0.000 0.000 -8.067 -2.507 -0.008
0.182 0.026 0.200 -7.882 -2.415 -0.007
0.009 0.052 0.400 -7.698 -2.322 -0.006
-0.133 0.081 0.600 -7.514 -2.230 -0.006
-0.226 0.114 0.800 -7.331 -2.138 -0.006
-0.260 0.151 1.000 -7.147 -2.047 -0.006
-0.247 0.195 1.200 -6.964 -1.956 -0.007
-0.219 0.248 1.400 -6.782 -1.865 -0.007
-0.203 0.311 1.600 -6.599 -1.774 -0.009
-0.218 0.388 1.800 -6.417 -1.684 -0.010
-0.271 0.481 2.000 -6.236 -1.594 -0.012
-0.361 0.593 2.200 -6.055 -1.505 -0.014
-0.483 0.730 2.400 -5.874 -1.416 -0.018
-0.628 0.896 2.600 -5.695 -1.328 -0.021
-0.790 1.097 2.800 -5.516 -1.241 -0.026
-0.962 1.339 3.000 -5.338 -1.155 -0.032
-1.135 1.630 3.200 -5.162 -1.070 -0.039
-1.296 1.976 3.400 -4.987 -0.987 -0.047
-1.425 2.386 3.600 -4.813 -0.906 -0.058
-1.494 2.868 3.800 -4.642 -0.826 -0.070
-1.478 3.427 4.000 -4.474 -0.750 -0.085
-1.385 4.069 4.200 -4.308 -0.676 -0.103
-1.241 4.797 4.400 -4.146 -0.605 -0.124
-1.075 5.610 4.600 -3.987 -0.538 -0.149
-0.902 6.501 4.800 -3.832 -0.475 -0.177
-0.734 7.460 5.000 -3.682 -0.416 -0.210
-0.579 8.472 5.200 -3.536 -0.362 -0.248
-0.444 9.518 5.400 -3.395 -0.312 -0.290
-0.337 10.574 5.600 -3.258 -0.268 -0.337
-0.266 11.617 5.800 -3.127 -0.228 -0.389
-0.239 12.627 6.000 -3.000 -0.193 -0.446
-0.256 13.582 6.200 -2.878 -0.163 -0.507
-0.316 14.469 6.400 -2.760 -0.136 -0.573
-0.412 15.277 6.600 -2.645 -0.114 -0.642
-0.533 16.000 6.800 -2.535 -0.095 -0.715
-0.664 16.639 7.000 -2.427 -0.079 -0.791
-0.786 17.197 7.200 -2.322 -0.065 -0.869
-0.871 17.677 7.400 -2.219 -0.055 -0.950
-0.889 18.088 7.600 -2.119 -0.046 -1.033
-0.835 18.438 7.800 -2.020 -0.039 -1.118
-0.728 18.734 8.000 -1.923 -0.034 -1.204
-0.598 18.985 8.200 -1.827 -0.030 -1.292
-0.470 19.198 8.400 -1.733 -0.027 -1.381
-0.360 19.380 8.600 -1.640 -0.025 -1.471
-0.281 19.538 8.800 -1.547 -0.025 -1.562
-0.242 19.678 9.000 -1.456 -0.026 -1.655
-0.247 19.804 9.200 -1.366 -0.027 -1.748
-0.297 19.922 9.400 -1.277 -0.030 -1.843
-0.386 20.037 9.600 -1.190 -0.034 -1.939
-0.509 20.154 9.800 -1.104 -0.040 -2.036
-0.656 20.277 10.000 -1.019 -0.047 -2.135
-0.820 20.411 10.200 -0.936 -0.056 -2.236
-0.996 20.562 10.400 -0.856 -0.067 -2.339
-1.177 20.735 10.600 -0.778 -0.081 -2.444
-1.359 20.937 10.800 -0.702 -0.098 -2.553
-1.532 21.173 11.000 -0.630 -0.117 -2.664
-1.680 21.453 11.200 -0.562 -0.140 -2.779
-1.776 21.783 11.400 -0.497 -0.167 -2.898
-1.792 22.172 11.600 -0.437 -0.199 -3.021
-1.721 22.628 11.800 -0.381 -0.234 -3.148
-1.586 23.158 12.000 -0.329 -0.275 -3.280
-1.415 23.769 12.200 -0.283 -0.320 -3.418
-1.227 24.464 12.400 -0.241 -0.370 -3.559
-1.032 25.244 12.600 -0.205 -0.425 -3.706
-0.833 26.106 12.800 -0.172 -0.485 -3.857
-0.634 27.041 13.000 -0.144 -0.549 -4.013
-0.435 28.037 13.200 -0.120 -0.616 -4.172
-0.235 29.076 13.400 -0.100 -0.688 -4.335
-0.035 30.136 13.600 -0.082 -0.762 -4.502
0.165 31.195 13.800 -0.068 -0.839 -4.670
0.365 32.231 14.000 -0.056 -0.919 -4.842
33.223 -0.046 -1.000 -5.015
34.155 -0.037 -1.084 -5.190
35.014 -0.030 -1.169 -5.367
35.796 -0.025 -1.255 -5.545
36.497 -0.020 -1.342 -5.724
37.121 -0.016 -1.430 -5.903
37.674 -0.013 -1.519 -6.084
38.163 -0.011 -1.608 -6.265
38.599 -0.009 -1.698 -6.446
38.992 -0.007 -1.788 -6.628
39.355 -0.006 -1.878 -6.810
39.699 -0.005 -1.969 -6.993
40.037 -0.004 -2.060 -7.175
40.383 -0.003 -2.151 -7.358
40.752 -0.002 -2.242 -7.541
41.161 -0.002 -2.333 -7.724
41.630 -0.002 -2.424 -7.907
42.182 -0.001 -2.516 -8.090
42.848 -0.001 -2.607 -8.274
43.664 -0.001 -2.699 -8.457
44.681 -0.001 -2.790 -8.640
45.964 -0.001 -2.882 -8.824
47.606 0.000 -2.974 -9.007
49.738 0.000 -3.065 -9.190
52.552 0.000 -3.157 -9.374
56.348 0.000 -3.249 -9.557
61.614 0.000 -3.340 -9.741
69.206 0.000 -3.432 -9.924
80.778 0.000 -3.524 -10.108
100.000 0.000 -3.616 -10.291
ach species during titration Mean charge of species HiB
log alpha 3 log alpha 4log alpha 5log alpha 6 scaling scaling Buffer vs vs
H3B H4B H5B H6B pH (-8 a 0)pH (-6 a 0) Capacity pH zm Vol
-1.829 -5.988 -4.491 -1.380 0.000 1.980 3.521
-1.919 -5.936 -4.452 -1.432 0.200 1.969 3.612
-2.010 -5.883 -4.413 -1.471 0.400 1.952 3.704
-2.102 -5.831 -4.373 -1.493 0.600 1.926 3.796
-2.194 -5.778 -4.334 -1.498 0.800 1.888 3.888
-2.286 -5.726 -4.295 -1.484 1.000 1.834 3.979
-2.378 -5.674 -4.255 -1.453 1.200 1.760 4.071
-2.470 -5.621 -4.216 -1.407 1.400 1.666 4.163
-2.563 -5.569 -4.177 -1.350 1.600 1.557 4.255
-2.656 -5.516 -4.137 -1.283 1.800 1.443 4.346
-2.750 -5.464 -4.098 -1.211 2.000 1.334 4.438
-2.844 -5.411 -4.059 -1.134 2.200 1.240 4.530
-2.939 -5.359 -4.019 -1.056 2.400 1.166 4.622
-3.035 -5.307 -3.980 -0.977 2.600 1.111 4.713
-3.131 -5.254 -3.941 -0.898 2.800 1.073 4.805
-3.229 -5.202 -3.901 -0.820 3.000 1.047 4.897
-3.327 -5.149 -3.862 -0.743 3.200 1.029 4.989
-3.428 -5.097 -3.823 -0.670 3.400 1.017 5.080
-3.530 -5.044 -3.783 -0.599 3.600 1.009 5.172
-3.634 -4.992 -3.744 -0.533 3.800 1.002 5.264
-3.741 -4.940 -3.705 -0.471 4.000 0.996 5.356
-3.850 -4.887 -3.665 -0.415 4.200 0.988 5.447
-3.963 -4.835 -3.626 -0.366 4.400 0.979 5.539
-4.080 -4.782 -3.587 -0.323 4.600 0.965 5.631
-4.200 -4.730 -3.547 -0.289 4.800 0.944 5.723
-4.325 -4.678 -3.508 -0.263 5.000 0.913 5.814
-4.454 -4.625 -3.469 -0.246 5.200 0.869 5.906
-4.588 -4.573 -3.429 -0.239 5.400 0.807 5.998
-4.727 -4.520 -3.390 -0.241 5.600 0.724 6.090
-4.871 -4.468 -3.351 -0.252 5.800 0.624 6.181
-5.019 -4.415 -3.312 -0.273 6.000 0.511 6.273
-5.172 -4.363 -3.272 -0.303 6.200 0.397 6.365
-5.329 -4.311 -3.233 -0.340 6.400 0.292 6.457
-5.490 -4.258 -3.194 -0.384 6.600 0.205 6.548
-5.655 -4.206 -3.154 -0.434 6.800 0.137 6.640
-5.822 -4.153 -3.115 -0.490 7.000 0.087 6.732
-5.993 -4.101 -3.076 -0.548 7.200 0.049 6.824
-6.165 -4.048 -3.036 -0.609 7.400 0.020 6.915
-6.340 -3.996 -2.997 -0.669 7.600 -0.006 7.007
-6.517 -3.944 -2.958 -0.727 7.800 -0.034 7.099
-6.695 -3.891 -2.918 -0.781 8.000 -0.066 7.191
-6.874 -3.839 -2.879 -0.827 8.200 -0.110 7.282
-7.055 -3.786 -2.840 -0.863 8.400 -0.169 7.374
-7.237 -3.734 -2.800 -0.885 8.600 -0.246 7.466
-7.420 -3.681 -2.761 -0.892 8.800 -0.343 7.558
-7.604 -3.629 -2.722 -0.882 9.000 -0.453 7.649
-7.789 -3.577 -2.682 -0.858 9.200 -0.568 7.741
-7.976 -3.524 -2.643 -0.820 9.400 -0.676 7.833
-8.163 -3.472 -2.604 -0.773 9.600 -0.768 7.925
-8.353 -3.419 -2.564 -0.718 9.800 -0.840 8.016
-8.543 -3.367 -2.525 -0.659 10.000 -0.893 8.108
-8.736 -3.314 -2.486 -0.598 10.200 -0.929 8.200
-8.931 -3.262 -2.446 -0.538 10.400 -0.954 8.292
-9.128 -3.210 -2.407 -0.480 10.600 -0.971 8.383
-9.328 -3.157 -2.368 -0.426 10.800 -0.981 8.475
-9.531 -3.105 -2.329 -0.376 11.000 -0.988 8.567
-9.737 -3.052 -2.289 -0.333 11.200 -0.992 8.659
-9.948 -3.000 -2.250 -0.297 11.400 -0.995 8.750
-10.163 -2.947 -2.211 -0.269 11.600 -0.997 8.842
-10.382 -2.895 -2.171 -0.250 11.800 -0.998 8.934
-10.606 -2.843 -2.132 -0.240 12.000 -0.999 9.026
-10.835 -2.790 -2.093 -0.239 12.200 -0.999 9.117
-11.068 -2.738 -2.053 -0.248 12.400 -1.000 9.209
-11.307 -2.685 -2.014 -0.267 12.600 -1.000 9.301
-11.550 -2.633 -1.975 -0.294 12.800 -1.000 9.393
-11.797 -2.580 -1.935 -0.330 13.000 -1.000 9.484
-12.048 -2.528 -1.896 -0.374 13.200 -1.000 9.576
-12.303 -2.476 -1.857 -0.425 13.400 -1.000 9.668
-12.561 -2.423 -1.817 -0.482 13.600 -1.000 9.760
-12.822 -2.371 -1.778 -0.544 13.800 -1.000 9.851
-13.085 -2.318 -1.739 -0.612 14.000 -1.000 9.943
-13.350 -2.266 -1.699 -0.683 10.035
-13.617 -2.213 -1.660 -0.758 10.127
-13.885 -2.161 -1.621 -0.836 10.218
-14.155 -2.109 -1.581 -0.916 10.310
-14.425 -2.056 -1.542 -0.997 10.402
-14.697 -2.004 -1.503 -1.080 10.494
-14.969 -1.951 -1.463 -1.164 10.585
-15.242 -1.899 -1.424 -1.248 10.677
-15.515 -1.846 -1.385 -1.331 10.769
-15.789 -1.794 -1.345 -1.413 10.861
-16.062 -1.742 -1.306 -1.493 10.952
-16.337 -1.689 -1.267 -1.568 11.044
-16.611 -1.637 -1.228 -1.637 11.136
-16.886 -1.584 -1.188 -1.697 11.228
-17.160 -1.532 -1.149 -1.746 11.319
-17.435 -1.479 -1.110 -1.779 11.411
-17.710 -1.427 -1.070 -1.796 11.503
-17.985 -1.375 -1.031 -1.793 11.595
-18.260 -1.322 -0.992 -1.771 11.686
-18.535 -1.270 -0.952 -1.733 11.778
-18.810 -1.217 -0.913 -1.680 11.870
-19.085 -1.165 -0.874 -1.616 11.962
-19.360 -1.112 -0.834 -1.543 12.053
-19.635 -1.060 -0.795 -1.464 12.145
-19.910 -1.008 -0.756 -1.381 12.237
-0.955 -0.716 -1.295 12.328
-0.903 -0.677 -1.207 12.420
-0.850 -0.638 -1.118 12.512
-0.798 -0.598 -1.028 12.604
-0.745 -0.559 -0.937 12.695
of species HiB
scale
zm z+N.pH/14
1.012 -0.246
1.008 -0.226
1.005 -0.206
1.002 -0.187
0.999 -0.167
0.996 -0.147
0.993 -0.128
0.990 -0.108
0.986 -0.088
0.981 -0.069
0.976 -0.049
0.970 -0.029
0.963 -0.010
0.954 0.010
0.943 0.030
0.931 0.049
0.915 0.069
0.897 0.089
0.876 0.108
0.851 0.128
0.822 0.148
0.789 0.167
0.752 0.187
0.710 0.207
0.665 0.226
0.616 0.246
0.565 0.266
0.512 0.285
0.459 0.305
0.407 0.325
0.357 0.344
0.310 0.364
0.266 0.384
0.226 0.403
0.190 0.423
0.158 0.443
0.130 0.462
0.106 0.482
0.085 0.502
0.067 0.521
0.051 0.541
0.036 0.561
0.023 0.580
0.011 0.600
-0.001 0.619
-0.013 0.639
-0.025 0.659
-0.038 0.678
-0.053 0.698
-0.070 0.718
-0.088 0.737
-0.110 0.757
-0.135 0.777
-0.163 0.796
-0.196 0.816
-0.232 0.836
-0.273 0.855
-0.317 0.875
-0.365 0.895
-0.416 0.914
-0.468 0.934
-0.521 0.954
-0.573 0.973
-0.624 0.993
-0.672 1.013
-0.717 1.032
-0.758 1.052
-0.795 1.072
-0.827 1.091
-0.855 1.111
-0.879 1.131
-0.900 1.150
-0.918 1.170
-0.932 1.190
-0.944 1.209
-0.954 1.229
-0.963 1.249
-0.970 1.268
-0.975 1.288
-0.980 1.308
-0.984 1.327
-0.987 1.347
-0.989 1.367
-0.991 1.386
-0.993 1.406
-0.994 1.426
-0.995 1.445
-0.996 1.465
-0.997 1.485
-0.998 1.504
-0.998 1.524
-0.998 1.544
-0.999 1.563
-0.999 1.583
-0.999 1.602
-0.999 1.622
-0.999 1.642
-1.000 1.661
-1.000 1.681
-1.000 1.701
-1.000 1.720
Evaluation of Real and Simulated Titration Data by Derivatives w
Interpolation and smoothing by cubic splines Degree of smoothing
(0 to 100%) 80
Interpolated points 300

Volume pH Fitted pH dpH/dV
ra w d at a sm oo th e d da ta
p H
1 4 .0 000
1 2 .0 000
1 0 .0 000
8 .0 0 0 0
6 .0 0 0 0
4 .0 0 0 0
2 .0 0 0 0
0.000 2.265 2.2650 0.0174

0 .0 0 0 0
0 .0 000 1 0 .0000 2 0 .0000 Vo3lu0m e
.0 0(m
00L )
2.499 2.386 2.3873 0.1139

4.618 2.664 2.6616 0.0817
6.278 2.784 2.7868 0.1468
7.499 3.059 3.0608 0.2843
8.355 3.302 3.2903 0.2091
8.934 3.437 3.4062 0.2443
9.318 3.552 3.5555 0.6871
9.569 3.823 3.7837 1.2841
9.734 3.891 4.0265 1.8639
9.844 4.301 4.2442 2.2537
9.922 4.118 4.4232 2.4997
9.984 4.422 4.5776 2.5932
10.042 4.841 4.7280 2.5385
10.108 5.186 4.8961 2.3347
10.198 5.192 5.0982 1.9871
10.328 5.380 5.3370 1.5018
10.525 5.567 5.5895 0.9782
d p H /d V
10.825 5.768 5.8282 0.6343

2 nd d e riv a tiv e 1 s t de r iva tiv e
3.0000
11.278 6.083 6.0669 0.3735

2.0000
1.0000
0.0000
0 .0 0 0 0 1 0 .0 0 0 0 20.0000 3 0 .0 0 0 0
-1 .0 0 0 0
-2 .0 0 0 0
-3 .0 0 0 0
11.953 6.222 6.2357 0.2006

Vo l um e (m L)
12.926 6.444 6.4405 0.1819

14.267 6.617 6.6186 0.1164
16.007 6.828 6.8270 0.1034
18.090 6.995 6.9953 0.0755
20.362 7.224 7.2250 0.1404
22.596 7.537 7.5356 0.0866
24.584 7.631 7.6323 0.0589
26.199 7.783 7.7808 0.1144
27.418 7.983 7.9917 0.2901
28.288 8.285 8.2628 0.2432
28.885 8.406 8.4041 0.3238
29.284 8.629 8.5881 0.6890
29.547 8.798 8.8196 1.2411
29.720 9.096 9.0661 1.7818
29.836 9.085 9.2870 2.2237
29.918 9.400 9.4741 2.4839
29.983 9.451 9.6368 2.5930
30.045 9.812 9.7967 2.5596
30.116 10.285 9.9775 2.3533
30.212 10.295 10.1952 1.9722
30.354 10.522 10.4478 1.4191
30.570 10.628 10.7013 0.8725
30.905 10.915 10.9279 0.4652
31.427 11.085 11.0960 0.2113
32.239 11.226 11.2276 0.1279
33.495 11.385 11.3864 0.1433
35.422 11.677 11.6756 0.1129
38.365 11.805 11.8057 0.0229
42.878 12.007 12.0073 0.0474
50.000 12.224 12.2235 0.0217
Data by Derivatives with Interpolation
Fitting range (zoom) Fit quality of the splines to pH Inflection auto-finder - first-derivat
Initial volume 0.000 Fitted pH std. dev. 0.0963 Detector threshold |dpH/dV| >
Final volume 50.000 Correlation coefficient 0.9995 Detected inflection points
step Volume
1 10.0158
.0 0 00 Vol u
3 0 m
.0e (m
00 0L ) 4 0 .0 0 0 0 5 0 .0 0 0 0 60.0000
2 30.0292
3
4
5
6
7
8
9
10
11
12
Titration with 0.100 mol/L NaOH of 20 mL
of sample containing 0.05 mol/L H3PO4 and 13
0.05 mol/L NaH2PO4 with simulated dispersion 14
(sVol=0.05 mL and spH=0.05) 15
Volume of titrand (sample pipeted into cell)

ve
.0 0 0 0 3 0 .0 000 4 0 .0 0 0 0 50.0 0 0 0 6 0 .0 000

Concentration of titrant (in the buret)
Vol u me (mL )
step Vol. Inflection

1 10.0158
2 30.0292
3
4
5
6
7
8
9
10
Results of the Example:
[H3PO4] = 0,0501 mol/L in the 20 mL of sample
[NaH2PO4] = [H2PO4- found] - [H3PO4] = 0,1000 - 0
Remember: half of the determined H2PO4- comes from
How to change the axis of a curve

How to copy/paste a curve
Data ID on curves
Color coding
ection auto-finder - first-derivative-based D o n o t c h a n g e
1 guess value 0.3984808116 F i l l o u t or change
Detected inflection points Interpolated spline smoothed data
pH dpH/dV d2pH/dV2 Interp. Vol. Fitted pH dpH/dV d2pH/dV2

4.661 2.598996092 -0.022834502 0.0000 2.2650 0.0174 0.0000
9.755 2.602270413 -0.157678286 0.1667 2.2680 0.0178 0.0025
0.3333 2.2710 0.0191 0.0051
0.5000 2.2744 0.0212 0.0076
0.6667 2.2781 0.0241 0.0101
0.8333 2.2824 0.0279 0.0126
1.0000 2.2875 0.0325 0.0152
1.1667 2.2933 0.0380 0.0177
1.3333 2.3002 0.0443 0.0202
1.5000 2.3082 0.0515 0.0227
1.6667 2.3174 0.0595 0.0253
1.8333 2.3280 0.0683 0.0278
2.0000 2.3402 0.0780 0.0303
2.1667 2.3541 0.0885 0.0328
2.3333 2.3698 0.0999 0.0354
Titrand concentration calculator 2.5000 2.3874 0.1121 0.0378
(optional and modifiable) 2.6667 2.4071 0.1235 0.0308
2.8333 2.4285 0.1326 0.0238
(sample pipeted into cell) 20 mL 3.0000 2.4512 0.1394 0.0168
tion of titrant (in the buret) 0.1 mol/L 3.1667 2.4748 0.1439 0.0099
Number of mols of titrant Result (mol/L) 3.3333 2.4990 0.1460 0.0029
total stepwise [species] 3.5000 2.5233 0.1458 -0.0041
0.001001583 0.001001583 0.050079167 3.6667 2.5475 0.1432 -0.0111
0.003002917 0.002001333 0.100066667 3.8333 2.5710 0.1384 -0.0181
4.0000 2.5935 0.1312 -0.0251
4.1667 2.6146 0.1216 -0.0321
4.3333 2.6339 0.1098 -0.0391
4.5000 2.6510 0.0956 -0.0461
4.6667 2.6656 0.0794 -0.0470
4.8333 2.6777 0.0660 -0.0332
5.0000 2.6879 0.0572 -0.0194
5.1667 2.6970 0.0531 -0.0057
5.3333 2.7058 0.0535 0.0081
mol/L in the 20 mL of sample 5.5000 2.7151 0.0585 0.0219
PO4- found] - [H3PO4] = 0,1000 - 0,501 = 0,0499 mol/L 5.6667 2.7255 0.0681 0.0356
the determined H2PO4- comes from the H3PO4 5.8333 2.7380 0.0822 0.0494
6.0000 2.7532 0.1010 0.0632
o change the axis of a curve 6.1667 2.7719 0.1244 0.0769
o copy/paste a curve 6.3333 2.7949 0.1519 0.0836
D on curves 6.5000 2.8225 0.1785 0.0758
6.6667 2.8542 0.2024 0.0679
6.8333 2.8898 0.2238 0.0601
7.0000 2.9287 0.2425 0.0523
7.1667 2.9705 0.2586 0.0445
7.3333 3.0147 0.2722 0.0367
7.5000 3.0610 0.2831 0.0288
7.6667 3.1088 0.2882 0.0018
7.8333 3.1566 0.2843 -0.0251
8.0000 3.2030 0.2714 -0.0521
8.1667 3.2466 0.2496 -0.0790
8.3333 3.2857 0.2187 -0.1059
8.5000 3.3196 0.1917 -0.0453
8.6667 3.3510 0.1888 0.0282
8.8333 3.3839 0.2105 0.1016
9.0000 3.4226 0.2634 0.2773
9.1667 3.4773 0.4111 0.6085
9.3333 3.5658 0.6691 0.9371
9.5000 3.7061 1.0322 1.2411
9.6667 3.9160 1.5153 1.7369
9.8333 4.2204 2.1334 1.7011
10.0000 4.6198 2.5937 0.3513
10.1667 5.0311 2.2100 -1.9318
10.3333 5.3451 1.5698 -1.7807
10.5000 5.5633 1.0827 -1.1430
10.6667 5.7169 0.7861 -0.6601
10.8333 5.8338 0.6418 -0.2303
11.0000 5.9340 0.5585 -0.2699
11.1667 6.0192 0.4619 -0.3096
11.3333 6.0873 0.3545 -0.3045
11.5000 6.1388 0.2690 -0.2086
11.6667 6.1788 0.2155 -0.1127
11.8333 6.2124 0.1939 -0.0168
12.0000 6.2451 0.2028 0.0462
12.1667 6.2800 0.2148 0.0261
12.3333 6.3164 0.2202 0.0061
12.5000 6.3531 0.2188 -0.0140
12.6667 6.3890 0.2108 -0.0341
12.8333 6.4230 0.1961 -0.0542
13.0000 6.4540 0.1757 -0.0609
13.1667 6.4816 0.1570 -0.0511
13.3333 6.5065 0.1416 -0.0413
13.5000 6.5290 0.1294 -0.0315
13.6667 6.5498 0.1206 -0.0217
13.8333 6.5694 0.1150 -0.0119
14.0000 6.5883 0.1126 -0.0021
14.1667 6.6071 0.1136 0.0077
14.3333 6.6263 0.1174 0.0123
14.5000 6.6462 0.1210 0.0091
14.6667 6.6666 0.1235 0.0059
14.8333 6.6873 0.1249 0.0026
15.0000 6.7082 0.1252 -0.0006
15.1667 6.7290 0.1245 -0.0038
15.3333 6.7496 0.1227 -0.0070
15.5000 6.7698 0.1198 -0.0103
15.6667 6.7895 0.1158 -0.0135
15.8333 6.8084 0.1108 -0.0167
16.0000 6.8264 0.1047 -0.0200
16.1667 6.8433 0.0983 -0.0181
16.3333 6.8592 0.0926 -0.0160
16.5000 6.8742 0.0877 -0.0139
16.6667 6.8884 0.0834 -0.0118
16.8333 6.9020 0.0798 -0.0097
17.0000 6.9151 0.0769 -0.0076
17.1667 6.9277 0.0747 -0.0055
17.3333 6.9400 0.0732 -0.0034
17.5000 6.9521 0.0724 -0.0013
17.6667 6.9642 0.0723 0.0007
17.8333 6.9763 0.0729 0.0028
18.0000 6.9885 0.0742 0.0049
18.1667 7.0010 0.0762 0.0066
18.3333 7.0139 0.0786 0.0078
18.5000 7.0273 0.0814 0.0090
18.6667 7.0411 0.0845 0.0101
18.8333 7.0555 0.0881 0.0113
19.0000 7.0705 0.0921 0.0125
19.1667 7.0862 0.0965 0.0137
19.3333 7.1026 0.1012 0.0149
19.5000 7.1199 0.1064 0.0161
19.6667 7.1381 0.1119 0.0172
19.8333 7.1573 0.1179 0.0184
20.0000 7.1774 0.1242 0.0196
20.1667 7.1987 0.1310 0.0208
20.3333 7.2211 0.1381 0.0220
20.5000 7.2447 0.1449 0.0180
20.6667 7.2693 0.1501 0.0130
20.8333 7.2946 0.1536 0.0080
21.0000 7.3204 0.1554 0.0030
21.1667 7.3464 0.1556 -0.0020
21.3333 7.3722 0.1541 -0.0069
21.5000 7.3976 0.1510 -0.0119
21.6667 7.4224 0.1462 -0.0169
21.8333 7.4463 0.1397 -0.0219
22.0000 7.4689 0.1315 -0.0269
22.1667 7.4900 0.1217 -0.0319
22.3333 7.5094 0.1103 -0.0369
22.5000 7.5267 0.0971 -0.0419
22.6667 7.5417 0.0826 -0.0422
22.8333 7.5543 0.0696 -0.0360
23.0000 7.5650 0.0586 -0.0298
23.1667 7.5740 0.0497 -0.0236
23.3333 7.5817 0.0429 -0.0174
23.5000 7.5884 0.0381 -0.0112
23.6667 7.5945 0.0354 -0.0050
23.8333 7.6003 0.0348 0.0012
24.0000 7.6062 0.0362 0.0073
24.1667 7.6125 0.0397 0.0135
24.3333 7.6196 0.0452 0.0197
24.5000 7.6277 0.0528 0.0259
24.6667 7.6373 0.0622 0.0278
24.8333 7.6484 0.0710 0.0255
25.0000 7.6609 0.0791 0.0231
25.1667 7.6747 0.0864 0.0207
25.3333 7.6897 0.0929 0.0183
25.5000 7.7057 0.0987 0.0159
25.6667 7.7225 0.1036 0.0136
25.8333 7.7401 0.1077 0.0112
26.0000 7.7584 0.1110 0.0088
26.1667 7.7771 0.1136 0.0064
26.3333 7.7963 0.1175 0.0200
26.5000 7.8166 0.1270 0.0374
26.6667 7.8389 0.1424 0.0548
26.8333 7.8644 0.1636 0.0722
27.0000 7.8938 0.1906 0.0896
27.1667 7.9282 0.2233 0.1070
27.3333 7.9686 0.2619 0.1244
27.5000 8.0157 0.3033 0.1047
27.6667 8.0687 0.3285 0.0465
27.8333 8.1241 0.3342 -0.0117
28.0000 8.1790 0.3206 -0.0700
28.1667 8.2299 0.2876 -0.1282
28.3333 8.2738 0.2373 -0.1377
28.5000 8.3107 0.2119 -0.0150
28.6667 8.3467 0.2273 0.1077
28.8333 8.3887 0.2837 0.2304
29.0000 8.4436 0.3822 0.3641
29.1667 8.5187 0.5268 0.5029
29.3333 8.6218 0.7225 0.7420
29.5000 8.7672 1.0500 1.2225
29.6667 8.9800 1.5221 1.5730
29.8333 9.2808 2.1152 2.0393
30.0000 9.6796 2.5903 0.4933
30.1667 10.0958 2.2589 -1.9206
30.3333 10.4163 1.5887 -1.9375
30.5000 10.6330 1.0561 -1.1932
30.6667 10.7824 0.7606 -0.7282
30.8333 10.8909 0.5531 -0.5166
31.0000 10.9706 0.4105 -0.3649
31.1667 11.0298 0.3067 -0.2581
31.3333 11.0748 0.2385 -0.1513
31.5000 11.1113 0.2029 -0.0846
31.6667 11.1429 0.1773 -0.0691
31.8333 11.1707 0.1569 -0.0536
32.0000 11.1955 0.1416 -0.0381
32.1667 11.2182 0.1315 -0.0226
32.3333 11.2396 0.1260 -0.0127
32.5000 11.2603 0.1227 -0.0071
32.6667 11.2806 0.1213 -0.0015
32.8333 11.3008 0.1217 0.0042
33.0000 11.3213 0.1241 0.0098
33.1667 11.3423 0.1283 0.0154
33.3333 11.3641 0.1344 0.0211
33.5000 11.3872 0.1423 0.0263
33.6667 11.4116 0.1501 0.0205
33.8333 11.4371 0.1560 0.0147
34.0000 11.4635 0.1600 0.0089
34.1667 11.4903 0.1620 0.0031
34.3333 11.5174 0.1620 -0.0027
34.5000 11.5442 0.1602 -0.0085
34.6667 11.5706 0.1564 -0.0143
34.8333 11.5962 0.1506 -0.0201
35.0000 11.6207 0.1430 -0.0259
35.1667 11.6438 0.1334 -0.0317
35.3333 11.6651 0.1218 -0.0375
35.5000 11.6843 0.1087 -0.0393
35.6667 11.7014 0.0960 -0.0365
35.8333 11.7164 0.0843 -0.0337
36.0000 11.7295 0.0736 -0.0308
36.1667 11.7410 0.0638 -0.0280
36.3333 11.7508 0.0549 -0.0252
36.5000 11.7593 0.0470 -0.0224
36.6667 11.7666 0.0400 -0.0196
36.8333 11.7727 0.0340 -0.0167
37.0000 11.7779 0.0288 -0.0139
37.1667 11.7824 0.0247 -0.0111
37.3333 11.7862 0.0215 -0.0083
37.5000 11.7896 0.0192 -0.0054
37.6667 11.7926 0.0178 -0.0026
37.8333 11.7956 0.0174 0.0002
38.0000 11.7985 0.0180 0.0030
38.1667 11.8016 0.0194 0.0058
38.3333 11.8050 0.0219 0.0087
38.5000 11.8089 0.0249 0.0088
38.6667 11.8133 0.0277 0.0084
38.8333 11.8182 0.0304 0.0079
39.0000 11.8234 0.0330 0.0074
39.1667 11.8291 0.0354 0.0069
39.3333 11.8352 0.0376 0.0065
39.5000 11.8417 0.0397 0.0060
39.6667 11.8484 0.0416 0.0055
39.8333 11.8555 0.0433 0.0050
40.0000 11.8629 0.0449 0.0046
40.1667 11.8705 0.0464 0.0041
40.3333 11.8783 0.0476 0.0036
40.5000 11.8863 0.0488 0.0031
40.6667 11.8946 0.0497 0.0027
40.8333 11.9029 0.0505 0.0022
41.0000 11.9114 0.0512 0.0017
41.1667 11.9200 0.0517 0.0012
41.3333 11.9286 0.0520 0.0008
41.5000 11.9373 0.0522 0.0003
41.6667 11.9460 0.0522 -0.0002
41.8333 11.9547 0.0521 -0.0007
42.0000 11.9634 0.0518 -0.0011
42.1667 11.9719 0.0513 -0.0016
42.3333 11.9805 0.0507 -0.0021
42.5000 11.9888 0.0499 -0.0026
42.6667 11.9971 0.0490 -0.0030
42.8333 12.0052 0.0479 -0.0035
43.0000 12.0131 0.0467 -0.0036
43.1667 12.0207 0.0455 -0.0035
43.3333 12.0282 0.0444 -0.0034
43.5000 12.0355 0.0433 -0.0033
43.6667 12.0427 0.0422 -0.0032
43.8333 12.0496 0.0411 -0.0031
44.0000 12.0564 0.0401 -0.0031
44.1667 12.0630 0.0391 -0.0030
44.3333 12.0694 0.0381 -0.0029
44.5000 12.0757 0.0372 -0.0028
44.6667 12.0818 0.0362 -0.0027
44.8333 12.0878 0.0353 -0.0026
45.0000 12.0936 0.0345 -0.0025
45.1667 12.0993 0.0337 -0.0025
45.3333 12.1048 0.0328 -0.0024
45.5000 12.1102 0.0321 -0.0023
45.6667 12.1155 0.0313 -0.0022
45.8333 12.1206 0.0306 -0.0021
46.0000 12.1257 0.0299 -0.0020
46.1667 12.1306 0.0292 -0.0020
46.3333 12.1354 0.0286 -0.0019
46.5000 12.1401 0.0280 -0.0018
46.6667 12.1448 0.0274 -0.0017
46.8333 12.1493 0.0269 -0.0016
47.0000 12.1537 0.0263 -0.0015
47.1667 12.1581 0.0258 -0.0014
47.3333 12.1623 0.0254 -0.0014
47.5000 12.1665 0.0249 -0.0013
47.6667 12.1706 0.0245 -0.0012
47.8333 12.1747 0.0241 -0.0011
48.0000 12.1787 0.0238 -0.0010
48.1667 12.1826 0.0235 -0.0009
48.3333 12.1865 0.0232 -0.0008
48.5000 12.1904 0.0229 -0.0008
48.6667 12.1941 0.0227 -0.0007
48.8333 12.1979 0.0224 -0.0006
49.0000 12.2016 0.0223 -0.0005
49.1667 12.2053 0.0221 -0.0004
49.3333 12.2090 0.0220 -0.0003
49.5000 12.2127 0.0219 -0.0003
49.6667 12.2163 0.0218 -0.0002
49.8333 12.2199 0.0218 -0.0001
50.0000 12.2235 0.0217 0.0000
Titration Data Analysis - Multiple Regression
Concentrations (in mol/L) – known or to fit (in blue) – and equilibrium conc. of titrant at initial pH
Titrand
Species Citric acid Hydroxide ion Ascorbic acid EDTA Phosphoric acid
[B] 1.25748925E-09 0 1.41193601E-13 0 0

[HB] 1.63936634E-05 0 0.000456023 0 0
[H2B] 0.0049527653 0 0.0300717349 0 0
[H3B] 0.0348352942 0 0 0 0
[H4B] 0 0 0 0 0
[H5B] 0 0 0 0 0
[H6B] 0 0 0 0 0
S[HiB] 0.0398044544 0 0.0305277579 0 0
S[H] bound 0.1144278069 0 0.0605994928 0 0
max. free H 0.0049855564 0 0.000456023 0 0
Titrant Strong ACID Strong BASE Carbonic ac. Vol. Titrand (mL)
[B] 0.1 Sample Water
[HB] 20 0
[H2B] SS
S[HiB] 0 0.1 0 0.1 SS[HiB]
S[H] 0 0 0 0 SS [H] pH
14.0000 Titration with 0.100 mol/L NaOH of 20.0 mL

of a mixture of 0.040 mol/L citric acid
+ 0.030 mol/L ascorbic acid
12.0000 (sVol=0.02; spH=0.02)
10.0000
pH
8.0000
6.0000
4.0000
2.0000
0.0000
0.000 10.000 20.000 Titrant30.000
volume (mL) 40.000 50.00
2.0000
0.0000
0.000 10.000 20.000 Titrant30.000
volume (mL) 40.000 50.00
Vad simulated or calculated pH [H] dpH/dV weighted

(mL) measured pH from regression mol/L residue
0.000 2.2808 2.2699 5.24E-03 2.12E-01 6.440E-08

0.897 2.4714 2.4715 3.38E-03 2.05E-01 8.885E-12
1.864 2.6625 2.6733 2.18E-03 1.89E-01 6.589E-08
2.961 2.8606 2.8750 1.38E-03 1.85E-01 1.352E-07
4.198 3.0950 3.0766 8.04E-04 1.60E-01 2.472E-07
5.548 3.2735 3.2779 5.33E-04 1.40E-01 1.431E-08
6.970 3.4831 3.4790 3.29E-04 1.39E-01 1.222E-08
8.440 3.6744 3.6798 2.12E-04 1.32E-01 1.968E-08
9.958 3.8778 3.8803 1.32E-04 1.34E-01 3.935E-09
11.528 4.0878 4.0807 8.17E-05 1.20E-01 3.272E-08
13.142 4.2595 4.2811 5.50E-05 1.22E-01 2.799E-07
14.769 4.4838 4.4816 3.28E-05 1.32E-01 2.585E-09
16.357 4.6824 4.6823 2.08E-05 1.32E-01 1.102E-11
17.845 4.8894 4.8829 1.29E-05 1.46E-01 1.456E-08
19.182 5.0960 5.0835 8.02E-06 1.62E-01 3.942E-08
20.352 5.2953 5.2841 5.07E-06 1.84E-01 2.260E-08
21.384 5.5012 5.4851 3.15E-06 1.97E-01 3.569E-08
22.343 5.6876 5.6867 2.05E-06 1.97E-01 9.438E-11
23.297 5.8781 5.8889 1.32E-06 2.08E-01 1.420E-08
24.292 6.0934 6.0913 8.06E-07 2.11E-01 5.686E-10
25.326 6.3069 6.2936 4.93E-07 1.93E-01 2.263E-08
26.348 6.4902 6.4957 3.23E-07 2.00E-01 3.408E-09
27.280 6.6985 6.6975 2.00E-07 2.34E-01 7.277E-11
28.063 6.8921 6.8993 1.28E-07 2.79E-01 2.662E-09
28.670 7.0866 7.1010 8.19E-08 3.91E-01 5.963E-09
29.112 7.3027 7.3027 4.98E-08 5.76E-01 5.640E-15
29.419 7.5183 7.5045 3.03E-08 7.81E-01 1.175E-09
29.625 7.7039 7.7066 1.98E-08 1.14E+00 2.058E-11
29.761 7.9083 7.9090 1.24E-08 1.84E+00 6.090E-13
29.849 8.1150 8.1121 7.67E-09 2.36E+00 3.970E-12
29.906 8.2506 8.3161 5.62E-09 4.84E+00 9.866E-10
29.944 8.5723 8.5212 2.68E-09 6.74E+00 2.069E-10
29.969 8.6735 8.7271 2.12E-09 8.55E+00 1.335E-10
29.988 8.9492 8.9322 1.12E-09 1.47E+01 7.869E-12
30.004 9.1846 9.1337 6.54E-10 7.63E+00 6.829E-11
30.021 9.2019 9.3312 6.28E-10 9.60E+00 5.219E-10
30.043 9.5546 9.5273 2.79E-10 1.03E+01 5.161E-11
30.073 9.7397 9.7241 1.82E-10 4.75E+00 3.582E-11
30.120 9.9213 9.9221 1.20E-10 3.19E+00 2.200E-13
30.192 10.1181 10.1213 7.62E-11 2.27E+00 7.931E-12
30.304 10.3403 10.3212 4.57E-11 1.42E+00 7.237E-10
30.479 10.5265 10.5216 2.97E-11 8.46E-01 1.117E-10
30.749 10.7167 10.7223 1.92E-11 5.80E-01 3.220E-10
31.161 10.9218 10.9232 1.20E-11 3.96E-01 4.864E-11
31.777 11.1236 11.1243 7.52E-12 2.72E-01 1.929E-11
32.681 11.3351 11.3254 4.62E-12 1.78E-01 9.528E-09
33.983 11.5157 11.5268 3.05E-12 1.29E-01 2.291E-08
35.846 11.7421 11.7283 1.81E-12 8.80E-02 6.786E-08
38.567 11.9191 11.9302 1.20E-12 5.66E-02 7.917E-08
42.781 12.1346 12.1324 7.34E-13 3.59E-02 6.367E-09
50.000 12.3300 12.3347 4.68E-13 2.71E-02 6.234E-08
<--- read important remarks and instructions
pKas of the acids and bases in the s
trant at initial pH Citric acid62
Carbonic acid HCl Acid / Base Citric acid
0 0 Charge of B -3
0 0 pKa1 3.128
0 0 pKa2 4.761
0 0 pKa3 6.396
0 0 pKa4
0 0 pKa5
0 0 SS pKa6
0 0 7.033E-02 SS[bases]
0 0 1.750E-01 SS[H] bound
0 0 5.442E-03 SS[H] max.free H+ (negative results are possible)
Titrand (mL) 5.027E-05 if >0, [ H+] non-fitted (strong acid); if <0, -[anions] to balance wit
Total [H]=10-p[H] 5.238E-03 2.281 initial pH
20.00 [OH]=Kw/[H] 1.922E-12 11.716 initial pOH for a ionic strength, I
Initial CHcalc 1.803E-01
Initial CHReg 1.805E-01 <---Fit with Solver: CHReg and concentrations (line 11, in blue
12.775 S|CHR-CHcalc|aWb 1.293E-06 <--- Minimize with Solver
exponent a 2.000 exponent b 0.000

C H R e g -C H c a lc
6.000E-04 Residues (CH,Reg - CH,calc)

4.000E-04
2.000E-04
0.000E+00
-2.000E-04
-4.000E-04
-6.000E-04
0.000 10.000 Titrant volume
20.000 30.000(mL) 40.000 50.0
pHReg-pH
0.1000 Residues (pH - pHRNL) To update click Overlay cur
0.0500
0.0000
-0.0500
-0.1000
-0.1500
0.000 50.000 60.000 0.000 10.000 20.000Titrant30.000
volume (mL)
40.000 50.0
-0.0500
-0.1000
-0.1500
0.000 50.000 60.000 0.000 10.000 20.000Titrant30.000
volume (mL)
40.000 50.0
Ready for 100 real or simulated data points; to expand range to 160, copy all columns, from line 141 dow
CHReg-CHcalc CHReg CHcalc Dill. Titrant
mol/L mol/L mol/L
2.538E-04 1.81E-01 1.80E-01 0.0000

-2.981E-06 1.73E-01 1.73E-01 0.0429
-2.567E-04 1.65E-01 1.65E-01 0.0853
-3.677E-04 1.57E-01 1.58E-01 0.1289
4.972E-04 1.49E-01 1.49E-01 0.1735
-1.196E-04 1.41E-01 1.41E-01 0.2172
1.105E-04 1.34E-01 1.34E-01 0.2584
-1.403E-04 1.27E-01 1.27E-01 0.2968
-6.273E-05 1.21E-01 1.21E-01 0.3324
1.809E-04 1.15E-01 1.14E-01 0.3656
-5.291E-04 1.09E-01 1.09E-01 0.3965
5.084E-05 1.04E-01 1.04E-01 0.4248
3.319E-06 9.93E-02 9.93E-02 0.4499
1.207E-04 9.54E-02 9.53E-02 0.4715
1.985E-04 9.21E-02 9.19E-02 0.4896
1.503E-04 8.95E-02 8.93E-02 0.5044
1.889E-04 8.72E-02 8.71E-02 0.5167
9.715E-06 8.53E-02 8.53E-02 0.5277
-1.191E-04 8.34E-02 8.35E-02 0.5381
2.385E-05 8.15E-02 8.15E-02 0.5485
1.504E-04 7.97E-02 7.95E-02 0.5588
-5.838E-05 7.79E-02 7.80E-02 0.5685
8.530E-06 7.64E-02 7.64E-02 0.5770
-5.160E-05 7.51E-02 7.52E-02 0.5839
-7.722E-05 7.42E-02 7.43E-02 0.5891
7.510E-08 7.35E-02 7.35E-02 0.5928
3.428E-05 7.31E-02 7.30E-02 0.5953
-4.537E-06 7.28E-02 7.28E-02 0.5970
-7.804E-07 7.26E-02 7.26E-02 0.5981
1.992E-06 7.24E-02 7.24E-02 0.5988
-3.141E-05 7.23E-02 7.24E-02 0.5992
1.438E-05 7.23E-02 7.23E-02 0.5995
-1.155E-05 7.23E-02 7.23E-02 0.5998
2.805E-06 7.22E-02 7.22E-02 0.5999
8.263E-06 7.22E-02 7.22E-02 0.6000
-2.285E-05 7.22E-02 7.22E-02 0.6002
7.184E-06 7.21E-02 7.21E-02 0.6003
5.985E-06 7.21E-02 7.21E-02 0.6006
-4.691E-07 7.20E-02 7.20E-02 0.6010
-2.816E-06 7.19E-02 7.19E-02 0.6015
2.690E-05 7.18E-02 7.17E-02 0.6024
1.057E-05 7.15E-02 7.15E-02 0.6038
-1.794E-05 7.11E-02 7.12E-02 0.6059
-6.975E-06 7.06E-02 7.06E-02 0.6091
-4.392E-06 6.97E-02 6.97E-02 0.6137
9.761E-05 6.85E-02 6.84E-02 0.6204
-1.514E-04 6.69E-02 6.70E-02 0.6295
2.605E-04 6.46E-02 6.44E-02 0.6419
-2.814E-04 6.16E-02 6.19E-02 0.6585
7.979E-05 5.75E-02 5.74E-02 0.6814
-2.497E-04 5.16E-02 5.18E-02 0.7143
of the acids and bases in the solution Click on K2 to Q2; select acids/bases; click on J2; other options, read M1
id Hydroxide 7
ion Ascorbic acid
31 EDTA 5 Phosphoric8acid Carbonic acid
3
Hydroxide ion Ascorbic acid EDTA Phosphoric acid Carbonic acid
-1 -2 -4 -3 -2
15.745 4.100 0.000 2.148 6.352
11.790 1.500 7.199 10.329
2.000 12.350
2.680
6.110
10.170
Correction of the pH sensor calibration
Intersection pH (may be fitted) 7.0000
ve results are possible) Slope (may be fitted, read comment) 100.00%
g acid); if <0, -[anions] to balance with cations Davies equation parameters
for activity coefficient estimation
pOH for a ionic strength, I 0.000000 A 0.509
b 0.300
g
and concentrations (line 11, in blue)
and (optionally) pKas
Wb=|dpH/dVol|b
dues (CH,Reg - CH,calc)
rant volume
00 30.000(mL) 40.000 50.000 60.000
NL) To update click Overlay curve (B20)
itrant30.000
volume (mL)
40.000 50.000 60.000
itrant30.000
volume (mL)
40.000 50.000 60.000
0, copy all columns, from line 141 down to 200
Dil Titrand den1 den2 den3 den4

Citric acid Hydroxide ion Ascorbic acid EDTA
1.0000 3.165E+07 2.912E+13 2.162E+11 2.635E+12
0.9571 9.072E+06 1.878E+13 9.063E+10 7.001E+11
0.9147 2.669E+06 1.209E+13 3.808E+10 2.059E+11
0.8711 7.812E+05 7.663E+12 1.560E+10 6.356E+10
0.8265 1.947E+05 4.467E+12 5.508E+09 1.744E+10
0.7828 7.119E+04 2.961E+12 2.531E+09 6.868E+09
0.7416 2.318E+04 1.828E+12 1.042E+09 2.399E+09
0.7032 8.784E+03 1.176E+12 4.782E+08 9.448E+08
0.6676 3.298E+03 7.365E+11 2.179E+08 3.579E+08
0.6344 1.267E+03 4.541E+11 1.022E+08 1.334E+08
0.6035 6.045E+02 3.058E+11 5.742E+07 6.002E+07
0.5752 2.442E+02 1.825E+11 2.860E+07 2.134E+07
0.5501 1.164E+02 1.155E+11 1.616E+07 8.615E+06
0.5285 5.742E+01 7.172E+10 9.247E+06 3.382E+06
0.5104 3.028E+01 4.456E+10 5.442E+06 1.348E+06
0.4956 1.732E+01 2.816E+10 3.323E+06 5.652E+05
0.4833 1.028E+01 1.753E+10 2.022E+06 2.365E+05
0.4723 6.717E+00 1.141E+10 1.299E+06 1.108E+05
0.4619 4.547E+00 7.360E+09 8.299E+05 5.300E+04
0.4515 3.101E+00 4.483E+09 5.023E+05 2.433E+04
0.4412 2.263E+00 2.742E+09 3.061E+05 1.194E+04
0.4315 1.820E+00 1.798E+09 2.003E+05 6.780E+03
0.4230 1.504E+00 1.113E+09 1.238E+05 3.727E+03
0.4161 1.321E+00 7.127E+08 7.917E+04 2.210E+03
0.4109 1.205E+00 4.554E+08 5.057E+04 1.341E+03
0.4072 1.124E+00 2.769E+08 3.073E+04 7.850E+02
0.4047 1.076E+00 1.685E+08 1.870E+04 4.669E+02
0.4030 1.049E+00 1.099E+08 1.220E+04 3.010E+02
0.4019 1.031E+00 6.866E+07 7.617E+03 1.866E+02
0.4012 1.019E+00 4.266E+07 4.733E+03 1.156E+02
0.4008 1.014E+00 3.122E+07 3.464E+03 8.466E+01
0.4005 1.007E+00 1.488E+07 1.652E+03 4.074E+01
0.4002 1.005E+00 1.179E+07 1.309E+03 3.245E+01
0.4001 1.003E+00 6.248E+06 6.941E+02 1.765E+01
0.4000 1.002E+00 3.634E+06 4.041E+02 1.068E+01
0.3998 1.002E+00 3.492E+06 3.883E+02 1.030E+01
0.3997 1.001E+00 1.550E+06 1.730E+02 5.126E+00
0.3994 1.000E+00 1.012E+06 1.133E+02 3.694E+00
0.3990 1.000E+00 6.663E+05 7.490E+01 2.773E+00
0.3985 1.000E+00 4.236E+05 4.798E+01 2.127E+00
0.3976 1.000E+00 2.539E+05 2.917E+01 1.676E+00
0.3962 1.000E+00 1.654E+05 1.934E+01 1.440E+00
0.3941 1.000E+00 1.067E+05 1.284E+01 1.284E+00
0.3909 1.000E+00 6.656E+04 8.383E+00 1.177E+00
0.3863 1.000E+00 4.182E+04 5.638E+00 1.111E+00
0.3796 1.000E+00 2.570E+04 3.850E+00 1.068E+00
0.3705 1.000E+00 1.696E+04 2.881E+00 1.045E+00
0.3581 1.000E+00 1.007E+04 2.117E+00 1.027E+00
0.3415 1.000E+00 6.698E+03 1.743E+00 1.018E+00
0.3186 1.000E+00 4.079E+03 1.452E+00 1.011E+00
0.2857 1.000E+00 2.601E+03 1.288E+00 1.007E+00
k on J2; other options, read M1 Overall protonation constants = bp
c acid HCl 6 Titrant Titrand
HCl Strong ACID Strong BASE Carbonic ac. Acid / Base Citric acid
-1 -1 -1 -2 Charge of B -3
-7.000 -7 15.745 6.352 bp1 2.489E+06
10.329 bp2 1.435E+11
bp3 1.928E+14
pKw bp4 1E-10
13.9970 bp5 1E-10
bp6 1E-10
Ionic Strength, I (initial) Titrand ions Titrant ions Overall apparent constants re
Other ions SCk(z=1) 0.000000 0.000000 bp1 2.49E+06
mol/L SCk(z=2) 0.000000 0.000000 bp2 1.44E+11
(z = ion charge) 1/2.SCkzk2 = Ik 0.000000 0.000000 bp3 1.93E+14
Minimum SzjCj 0.000204 0.100029 bp4

of counter-ions 1/2.SCjzj2 = Ij 0.000102 0.050014 bp5
for acids/bases Counterion charge 1 1 bp6
Acid/base ions SziCi -0.005442 -0.040064 SziCi -0.004986
at given pH 1/2.SCizi2 = Ii 0.002737 0.039990 Szi2Ci 0.005018

Total I I = Ii+Ij+Ik+IH 0.005458 0.119986
I applied I applied 0.000000 0.000000
Activity coeff. g H+ 1.000 1.000
[H+] 5.2381E-03 1.6792E-13
[OH-] 1.9223E-12 5.9964E-02
pH
"p[H]" 2.281 12.775
Color coding
Change criteriously

den5 den6 den7 den1 titrant den2 titrant den3 titrant
Phosphoric acid Carbonic acid HCl Strong ACID Strong BASE Carbonic ac.
1.687E+15 1.316E+12 1.000E+00 1.000E+00 2.912E+13 1.316E+12
5.956E+14 5.473E+11 1.000E+00 1.000E+00 1.878E+13 5.473E+11
2.188E+14 2.271E+11 1.000E+00 1.000E+00 1.209E+13 2.271E+11
8.031E+13 9.119E+10 1.000E+00 1.000E+00 7.663E+12 9.119E+10
2.544E+13 3.099E+10 1.000E+00 1.000E+00 4.467E+12 3.099E+10
1.080E+13 1.362E+10 1.000E+00 1.000E+00 2.961E+12 1.362E+10
4.004E+12 5.192E+09 1.000E+00 1.000E+00 1.828E+12 5.192E+09
1.633E+12 2.153E+09 1.000E+00 1.000E+00 1.176E+12 2.153E+09
6.332E+11 8.448E+08 1.000E+00 1.000E+00 7.365E+11 8.448E+08
2.391E+11 3.219E+08 1.000E+00 1.000E+00 4.541E+11 3.219E+08
1.081E+11 1.464E+08 1.000E+00 1.000E+00 3.058E+11 1.464E+08
3.839E+10 5.238E+07 1.000E+00 1.000E+00 1.825E+11 5.238E+07
1.537E+10 2.115E+07 1.000E+00 1.000E+00 1.155E+11 2.115E+07
5.932E+09 8.260E+06 1.000E+00 1.000E+00 7.172E+10 8.260E+06
2.296E+09 3.254E+06 1.000E+00 1.000E+00 4.456E+10 3.254E+06
9.205E+08 1.339E+06 1.000E+00 1.000E+00 2.816E+10 1.339E+06
3.593E+08 5.445E+05 1.000E+00 1.000E+00 1.753E+10 5.445E+05
1.539E+08 2.460E+05 1.000E+00 1.000E+00 1.141E+10 2.460E+05
6.502E+07 1.123E+05 1.000E+00 1.000E+00 7.360E+09 1.123E+05
2.483E+07 4.841E+04 1.000E+00 1.000E+00 4.483E+09 4.841E+04
9.720E+06 2.220E+04 1.000E+00 1.000E+00 2.742E+09 2.220E+04
4.429E+06 1.192E+04 1.000E+00 1.000E+00 1.798E+09 1.192E+04
1.867E+06 6.195E+03 1.000E+00 1.000E+00 1.113E+09 6.195E+03
8.688E+05 3.524E+03 1.000E+00 1.000E+00 7.127E+08 3.524E+03
4.210E+05 2.070E+03 1.000E+00 1.000E+00 4.554E+08 2.070E+03
1.993E+05 1.182E+03 1.000E+00 1.000E+00 2.769E+08 1.182E+03
1.004E+05 6.917E+02 1.000E+00 1.000E+00 1.685E+08 6.917E+02
5.812E+04 4.416E+02 1.000E+00 1.000E+00 1.099E+08 4.416E+02
3.305E+04 2.718E+02 1.000E+00 1.000E+00 6.866E+07 2.718E+02
1.927E+04 1.675E+02 1.000E+00 1.000E+00 4.266E+07 1.675E+02
1.369E+04 1.223E+02 1.000E+00 1.000E+00 3.122E+07 1.223E+02
6.249E+03 5.845E+01 1.000E+00 1.000E+00 1.488E+07 5.845E+01
4.908E+03 4.645E+01 1.000E+00 1.000E+00 1.179E+07 4.645E+01
2.562E+03 2.504E+01 1.000E+00 1.000E+00 6.248E+06 2.504E+01
1.480E+03 1.497E+01 1.000E+00 1.000E+00 3.634E+06 1.497E+01
1.421E+03 1.442E+01 1.000E+00 1.000E+00 3.492E+06 1.442E+01
6.281E+02 6.952E+00 1.000E+00 1.000E+00 1.550E+06 6.952E+00
4.098E+02 4.886E+00 1.000E+00 1.000E+00 1.012E+06 4.886E+00
2.698E+02 3.557E+00 1.000E+00 1.000E+00 6.663E+05 3.557E+00
1.718E+02 2.625E+00 1.000E+00 1.000E+00 4.236E+05 2.625E+00
1.033E+02 1.974E+00 1.000E+00 1.000E+00 2.539E+05 1.974E+00
6.763E+01 1.635E+00 1.000E+00 1.000E+00 1.654E+05 1.635E+00
4.399E+01 1.410E+00 1.000E+00 1.000E+00 1.067E+05 1.410E+00
2.781E+01 1.255E+00 1.000E+00 1.000E+00 6.656E+04 1.255E+00
1.784E+01 1.160E+00 1.000E+00 1.000E+00 4.182E+04 1.160E+00
1.135E+01 1.099E+00 1.000E+00 1.000E+00 2.570E+04 1.099E+00
7.829E+00 1.065E+00 1.000E+00 1.000E+00 1.696E+04 1.065E+00
5.054E+00 1.039E+00 1.000E+00 1.000E+00 1.007E+04 1.039E+00
3.697E+00 1.026E+00 1.000E+00 1.000E+00 6.698E+03 1.026E+00
2.642E+00 1.016E+00 1.000E+00 1.000E+00 4.079E+03 1.016E+00
2.047E+00 1.010E+00 1.000E+00 1.000E+00 2.601E+03 1.010E+00
onation constants = bp = PKp (calculated by the program)
Phosphoric
Hydroxide ion Ascorbic acid EDTA Carbonic acid HCl
acid
-1 -2 -4 -3 -2 -1
5.559E+15 6.166E+11 1.479E+10 2.239E+12 2.133E+10 1.000E-07
10E-10 7.762E+15 1.905E+16 3.540E+19 4.797E+16 1E-10
1E-10 1E-10 9.120E+18 4.977E+21 1E-10 1E-10
1E-10 1E-10 9.120E+20 1E-10 1E-10 1E-10
1E-10 1E-10 2.884E+22 1E-10 1E-10 1E-10
1E-10 1E-10 2.884E+22 1E-10 1E-10 1E-10
apparent constants recalculated for applied intial I = 0.000000 and g H+= 1.000
5.56E+15 6.17E+11 1.48E+10 2.24E+12 2.13E+10 1.00E-07
7.76E+15 1.91E+16 3.54E+19 4.80E+16
9.12E+18 4.98E+21
9.12E+20
2.88E+22
2.88E+22
0.000000 -0.000456 0.000000 0.000000 0.000000 0.000000
0.000000 0.000456 0.000000 0.000000 0.000000 0.000000

Kw
1.007E-14
h1 h2 h3 h4 h5 h6
Phosphoric
Citric acid Hydroxide ion Ascorbic acid EDTA Carbonic acid
acid
2.875 1.000 1.985 3.149 2.424 2.000
2.818 1.000 1.977 2.895 2.322 2.000
2.741 1.000 1.965 2.675 2.234 2.000
2.642 1.000 1.946 2.486 2.162 2.000
2.503 1.000 1.910 2.316 2.101 1.999
2.391 1.000 1.870 2.221 2.070 1.999
2.260 1.000 1.805 2.142 2.044 1.999
2.148 1.000 1.727 2.092 2.029 1.998
2.035 1.000 1.625 2.055 2.018 1.997
1.921 1.000 1.507 2.029 2.011 1.995
1.823 1.000 1.409 2.012 2.007 1.992
1.685 1.000 1.292 1.992 2.003 1.987
1.553 1.000 1.207 1.974 2.000 1.979
1.413 1.000 1.140 1.949 1.997 1.967
1.278 1.000 1.092 1.916 1.993 1.947
1.158 1.000 1.060 1.870 1.988 1.919
1.043 1.000 1.038 1.804 1.981 1.876
0.942 1.000 1.025 1.727 1.970 1.822
0.836 1.000 1.016 1.631 1.955 1.749
0.708 1.000 1.010 1.510 1.927 1.645
0.574 1.000 1.006 1.389 1.886 1.526
0.459 1.000 1.004 1.294 1.837 1.421
0.339 1.000 1.003 1.205 1.760 1.310
0.245 1.000 1.002 1.141 1.670 1.223
0.171 1.000 1.001 1.095 1.564 1.155
0.111 1.000 1.001 1.059 1.441 1.100
0.070 1.000 1.000 1.035 1.324 1.062
0.047 1.000 1.000 1.021 1.238 1.040
0.030 1.000 1.000 1.010 1.163 1.023
0.019 1.000 1.000 1.001 1.108 1.011
0.014 1.000 1.000 0.995 1.081 1.004
0.007 1.000 0.999 0.979 1.040 0.989
0.005 1.000 0.999 0.972 1.032 0.983
0.003 1.000 0.999 0.945 1.017 0.962
0.002 1.000 0.998 0.907 1.010 0.935
0.002 1.000 0.997 0.904 1.009 0.932
0.001 1.000 0.994 0.805 1.003 0.857
0.000 1.000 0.991 0.729 1.000 0.796
0.000 1.000 0.987 0.639 0.998 0.719
0.000 1.000 0.979 0.530 0.995 0.619
0.000 1.000 0.966 0.403 0.991 0.494
0.000 1.000 0.948 0.306 0.986 0.388
0.000 1.000 0.922 0.221 0.978 0.291
0.000 1.000 0.881 0.150 0.964 0.203
0.000 1.000 0.823 0.100 0.944 0.138
0.000 1.000 0.740 0.064 0.912 0.090
0.000 1.000 0.653 0.043 0.872 0.061
0.000 1.000 0.528 0.026 0.802 0.037
0.000 1.000 0.426 0.018 0.730 0.025
0.000 1.000 0.311 0.011 0.622 0.015
0.000 1.000 0.224 0.007 0.512 0.010
Titrant Titrand Click on J2 to use these pKas in the
Strong ACID Strong BASE Carbonic ac. Acid / Base Citric acid Hydroxide ion
-1 -1 -2 Charge of B -3 -1
1.000E-07 5.559E+15 2.133E+10 pKa1 = logKpn 3.128 15.745
1E-10 1E-10 4.797E+16 pKa2 = logKpn-1 4.761
pKa3 = logKpn-2 6.396
Kw pKa4 = logKpn-3
1.007E-14 pKa5 = logKpn-4
pKa6 = logKpn-5
recalc for g H+= 1.000
1.00E-07 5.56E+15 2.13E+10
4.80E+16
0.000000 -0.000107 -0.039957
0.000000 0.000107 0.079872

Kw
1.007E-14
h7 h1 titrant h2 titrant h3 titrant I1 I2
HCl Strong ACID Strong BASE Carbonic ac. Citric acid Hydroxide ion
0.000 0.000 1.000 2.000 2.509E-03
0.000 0.000 1.000 2.000 3.509E-03
0.000 0.000 1.000 2.000 4.781E-03
0.000 0.000 1.000 2.000 6.359E-03
0.000 0.000 1.000 1.999 8.508E-03
0.000 0.000 1.000 1.999 1.008E-02
0.000 0.000 1.000 1.999 1.197E-02
0.000 0.000 1.000 1.998 1.362E-02
0.000 0.000 1.000 1.997 1.550E-02
0.000 0.000 1.000 1.995 1.773E-02
0.000 0.000 1.000 1.992 1.969E-02
0.000 0.000 1.000 1.987 2.300E-02
0.000 0.000 1.000 1.979 2.613E-02
0.000 0.000 1.000 1.967 2.955E-02
0.000 0.000 1.000 1.947 3.289E-02
0.000 0.000 1.000 1.919 3.595E-02
0.000 0.000 1.000 1.876 3.912E-02
0.000 0.000 1.000 1.822 4.205E-02
0.000 0.000 1.000 1.749 4.535E-02
0.000 0.000 1.000 1.645 4.963E-02
0.000 0.000 1.000 1.526 5.412E-02
0.000 0.000 1.000 1.421 5.773E-02
0.000 0.000 1.000 1.310 6.157E-02
0.000 0.000 1.000 1.223 6.442E-02
0.000 0.000 1.000 1.155 6.663E-02
0.000 0.000 1.000 1.100 6.846E-02
0.000 0.000 1.000 1.062 6.966E-02
0.000 0.000 1.000 1.040 7.030E-02
0.000 0.000 1.000 1.023 7.080E-02
0.000 0.000 1.000 1.011 7.112E-02
0.000 0.000 1.000 1.004 7.123E-02
0.000 0.000 1.000 0.989 7.146E-02
0.000 0.000 1.000 0.983 7.148E-02
0.000 0.000 1.000 0.962 7.155E-02
0.000 0.000 1.000 0.935 7.158E-02
0.000 0.000 1.000 0.932 7.156E-02
0.000 0.000 1.000 0.857 7.156E-02
0.000 0.000 1.000 0.796 7.153E-02
0.000 0.000 1.000 0.719 7.146E-02
0.000 0.000 1.000 0.619 7.137E-02
0.000 0.000 1.000 0.494 7.121E-02
0.000 0.000 1.000 0.388 7.097E-02
0.000 0.000 1.000 0.291 7.059E-02
0.000 0.000 1.000 0.203 7.002E-02
0.000 0.000 1.000 0.138 6.919E-02
0.000 0.000 1.000 0.090 6.800E-02
0.000 0.000 1.000 0.061 6.636E-02
0.000 0.000 1.000 0.037 6.415E-02
0.000 0.000 1.000 0.025 6.117E-02
0.000 0.000 1.000 0.015 5.706E-02
0.000 0.000 1.000 0.010 5.118E-02
ck on J2 to use these pKas in the Regression
Phosphoric
Ascorbic acid EDTA Carbonic acid HCl
acid
-2 -4 -3 -2 -1
4.100 0.000 2.148 6.352 -7.000
11.790 1.500 7.199 10.329
2.000 12.350
2.680
6.110
10.170
I3 I4 I5 I6 I7 I1 titrant I2 titrant
Phosphoric Strong Strong
Ascorbic acid EDTA Carbonic acid HCl
acid ACID BASE
2.280E-04 0.000E+00
3.357E-04 1.143E-16
4.919E-04 3.525E-16
7.244E-04 8.413E-16
1.135E-03 1.942E-15
1.551E-03 3.667E-15
2.203E-03 7.071E-15
2.929E-03 1.261E-14
3.820E-03 2.257E-14
4.774E-03 4.026E-14
5.442E-03 6.483E-14
6.213E-03 1.164E-13
6.656E-03 1.948E-13
6.939E-03 3.287E-13
7.077E-03 5.493E-13
7.112E-03 8.954E-13
7.095E-03 1.474E-12
7.028E-03 2.312E-12
6.935E-03 3.656E-12
6.823E-03 6.117E-12
6.694E-03 1.019E-11
6.560E-03 1.581E-11
6.441E-03 2.592E-11
6.342E-03 4.096E-11
6.266E-03 6.467E-11
6.213E-03 1.070E-10
6.176E-03 1.766E-10
6.152E-03 2.715E-10
6.136E-03 4.356E-10
6.127E-03 7.018E-10
6.122E-03 9.599E-10
6.123E-03 2.014E-09
6.123E-03 2.544E-09
6.133E-03 4.800E-09
6.150E-03 8.255E-09
6.150E-03 8.593E-09
6.206E-03 1.936E-08
6.258E-03 2.967E-08
6.335E-03 4.510E-08
6.463E-03 7.101E-08
6.693E-03 1.186E-07
6.986E-03 1.825E-07
7.421E-03 2.838E-07
8.102E-03 4.575E-07
9.033E-03 7.338E-07
1.031E-02 1.207E-06
1.154E-02 1.856E-06
1.321E-02 3.188E-06
1.418E-02 4.916E-06
1.491E-02 8.353E-06
1.452E-02 1.373E-05
I3 titrant I Ac./Base IA/B/CI IA/B/CI I total g H+ pH - pHRNL
Carbonic calculated calculated applied applied
6.13E+01
ac. mol/L mol/L mol/L mol/L
5.356E-03 5.458E-03 0.000000 0.000000 1.0000 0.0109
5.533E-03 7.777E-03 0.000000 0.000000 1.0000 -0.0001
6.361E-03 1.072E-02 0.000000 0.000000 1.0000 -0.0108
7.772E-03 1.431E-02 0.000000 0.000000 1.0000 -0.0144
1.004E-02 1.881E-02 0.000000 0.000000 1.0000 0.0184
1.189E-02 2.283E-02 0.000000 0.000000 1.0000 -0.0044
1.433E-02 2.733E-02 0.000000 0.000000 1.0000 0.0041
1.665E-02 3.156E-02 0.000000 0.000000 1.0000 -0.0054
1.938E-02 3.608E-02 0.000000 0.000000 1.0000 -0.0024
2.255E-02 4.090E-02 0.000000 0.000000 1.0000 0.0072
2.516E-02 4.506E-02 0.000000 0.000000 1.0000 -0.0216
2.922E-02 5.053E-02 0.000000 0.000000 1.0000 0.0022
3.279E-02 5.535E-02 0.000000 0.000000 1.0000 0.0001
3.650E-02 6.014E-02 0.000000 0.000000 1.0000 0.0065
3.997E-02 6.451E-02 0.000000 0.000000 1.0000 0.0125
4.307E-02 6.834E-02 0.000000 0.000000 1.0000 0.0112
4.622E-02 7.211E-02 0.000000 0.000000 1.0000 0.0160
4.908E-02 7.552E-02 0.000000 0.000000 1.0000 0.0009
5.229E-02 7.925E-02 0.000000 0.000000 1.0000 -0.0108
5.645E-02 8.393E-02 0.000000 0.000000 1.0000 0.0021
6.082E-02 8.881E-02 0.000000 0.000000 1.0000 0.0133
6.429E-02 9.277E-02 0.000000 0.000000 1.0000 -0.0055
6.801E-02 9.691E-02 0.000000 0.000000 1.0000 0.0009
7.076E-02 1.000E-01 0.000000 0.000000 1.0000 -0.0072
7.290E-02 1.024E-01 0.000000 0.000000 1.0000 -0.0144
7.467E-02 1.044E-01 0.000000 0.000000 1.0000 0.0000
7.583E-02 1.056E-01 0.000000 0.000000 1.0000 0.0138
7.646E-02 1.064E-01 0.000000 0.000000 1.0000 -0.0027
7.693E-02 1.069E-01 0.000000 0.000000 1.0000 -0.0007
7.724E-02 1.072E-01 0.000000 0.000000 1.0000 0.0029
7.736E-02 1.074E-01 0.000000 0.000000 1.0000 -0.0654
7.759E-02 1.076E-01 0.000000 0.000000 1.0000 0.0511
7.761E-02 1.076E-01 0.000000 0.000000 1.0000 -0.0536
7.769E-02 1.077E-01 0.000000 0.000000 1.0000 0.0171
7.774E-02 1.078E-01 0.000000 0.000000 1.0000 0.0509
7.771E-02 1.078E-01 0.000000 0.000000 1.0000 -0.1293
7.778E-02 1.079E-01 0.000000 0.000000 1.0000 0.0273
7.781E-02 1.079E-01 0.000000 0.000000 1.0000 0.0156
7.784E-02 1.079E-01 0.000000 0.000000 1.0000 -0.0008
7.790E-02 1.080E-01 0.000000 0.000000 1.0000 -0.0032
7.801E-02 1.082E-01 0.000000 0.000000 1.0000 0.0191
7.812E-02 1.084E-01 0.000000 0.000000 1.0000 0.0049
7.827E-02 1.086E-01 0.000000 0.000000 1.0000 -0.0056
7.854E-02 1.090E-01 0.000000 0.000000 1.0000 -0.0014
7.889E-02 1.096E-01 0.000000 0.000000 1.0000 -0.0006
7.940E-02 1.105E-01 0.000000 0.000000 1.0000 0.0097
7.956E-02 1.111E-01 0.000000 0.000000 1.0000 -0.0111
8.015E-02 1.123E-01 0.000000 0.000000 1.0000 0.0138
7.954E-02 1.125E-01 0.000000 0.000000 1.0000 -0.0111
7.884E-02 1.130E-01 0.000000 0.000000 1.0000 0.0022
7.647E-02 1.122E-01 0.000000 0.000000 1.0000 -0.0047
Titration curves and first derivatives overlay
Source of data to plot/overlay
✘ 1
Simulation dpH/dV 0 Simulation 0
with dispersion dpH/dV 0
0
Evaluation dpH/dV 0 ✘ Evaluation 1
with smoothingAnalise✘ I dpH/dV 1
c/alisamento
✘ 1
Regression dpH/dV 0 Regression0fitted curve dpH/dV 0
Titration curve(s) and/or derivative(s)

14
12
10
pH
0
0 10 20 30 4
Titrant Volume (mL)
Enable macros first; instructions at cell A22 of module calc_pH
Update curve(s) after any change in Simulation, Evaluation or Regression
How to change the axis of a curve Data ID on curves
How to copy/paste a curve
DpH/DV
0 40 50 60
(mL)
Simulation Simulation with dispersion (random errors)
Vol pH Vol dpH/dVol Vol pH Vol dpH/dVol Vol
0 1.8059327
2.1570917 2.0204353
4.0960384 2.2349379
5.7539624 2.4494405
7.077085 2.6639432
8.0608041 2.8784458
8.7492476 3.0929484
9.2095434 3.307451
9.5078177 3.5219536
9.6974923 3.7364562
9.8172889 3.9509588
9.8936795 4.1654614
9.944385 4.3799641
9.9815251 4.5944667
10.014129 4.8089693
10.050161 5.0234719
10.098345 5.2379745
10.170081 5.4524771
10.281694 5.6669797
10.457025 5.8814823
10.729794 6.095985
11.143875 6.3104876
11.74754 6.5249902
12.576545 6.7394928
13.625773 6.9539954
14.824492 7.168498
16.043755 7.3830006
17.145787 7.5975032
18.040535 7.8120059
18.705899 8.0265085
19.16921 8.2410111
19.477513 8.4555137
19.676958 8.6700163
19.804374 8.8845189
19.886334 9.0990215
19.941236 9.3135241
19.981976 9.5280268
20.018398 9.7425294
20.059441 9.957032
20.115237 10.171535
20.199536 10.386037
20.332999 10.60054
20.548016 10.815042
20.896024 11.029545
21.458622 11.244048
22.364653 11.45855
23.818284 11.673053
26.154666 11.887555
29.983217 12.102058
36.643807 12.316561
50 12.531063
Evaluation Evaluation with smoothing/interpolation Regression raw data
pH Vol dpH/dVol Vol pH Vol dpH/dVol Vol pH
0 2.265042 0 2.280828
0.166667 2.267962 0.083333 0.017521 0.896889 2.471417
0.333333 2.271022 0.25 0.018363 1.864139 2.662466
0.5 2.274363 0.416667 0.020047 2.96058 2.860585
0.666667 2.278125 0.583333 0.022572 4.198095 3.094988
0.833333 2.282449 0.75 0.025939 5.548356 3.273531
1 2.287474 0.916667 0.030149 6.970387 3.483126
1.166667 2.29334 1.083333 0.0352 8.440223 3.674416
1.333333 2.300189 1.25 0.041093 9.957523 3.877845
1.5 2.30816 1.416667 0.047828 11.52783 4.087832
1.666667 2.317394 1.583333 0.055404 13.14204 4.259504
1.833333 2.328031 1.75 0.063823 14.76872 4.483821
2 2.340212 1.916667 0.073083 16.35673 4.682408
2.166667 2.354076 2.083333 0.083185 17.84478 4.889359
2.333333 2.369764 2.25 0.094129 19.18178 5.096008
2.5 2.387417 2.416667 0.105915 20.35167 5.295325
2.666667 2.407084 2.583333 0.118003 21.38416 5.501158
2.833333 2.428464 2.75 0.128279 22.34269 5.687589
3 2.451168 2.916667 0.136225 23.297 5.878136
3.166667 2.474808 3.083333 0.14184 24.29235 6.093406
3.333333 2.498996 3.25 0.145125 25.32645 6.306868
3.5 2.523342 3.416667 0.14608 26.34764 6.490153
3.666667 2.54746 3.583333 0.144705 27.28033 6.698479
3.833333 2.57096 3.75 0.140999 28.06266 6.892122
4 2.593454 3.916667 0.134963 28.66975 7.086581
4.166667 2.614553 4.083333 0.126597 29.11192 7.302716
4.333333 2.63387 4.25 0.1159 29.41908 7.518335
4.5 2.651015 4.416667 0.102873 29.62548 7.703872
4.666667 2.665606 4.583333 0.087545 29.76118 7.908323
4.833333 2.677656 4.75 0.0723 29.84931 8.114991
5 2.687862 4.916667 0.061238 29.90639 8.250636
5.166667 2.69699 5.083333 0.054764 29.94375 8.572292
5.333333 2.705803 5.25 0.05288 29.96912 8.673532
5.5 2.715067 5.416667 0.055583 29.98786 8.949234
5.666667 2.725546 5.583333 0.062876 30.00398 9.184585
5.833333 2.738006 5.75 0.074757 30.02098 9.201919
6 2.75321 5.916667 0.091227 30.04253 9.554594
6.166667 2.771925 6.083333 0.112285 30.07328 9.739715
6.333333 2.794906 6.25 0.13789 30.11979 9.921328
6.5 2.822471 6.416667 0.16539 30.19183 10.11809
6.666667 2.854245 6.583333 0.190645 30.30418 10.34027
6.833333 2.889794 6.75 0.213293 30.47903 10.52651
7 2.928683 6.916667 0.233335 30.74903 10.71671
7.166667 2.970478 7.083333 0.250771 31.16063 10.92177
7.333333 3.014745 7.25 0.2656 31.77711 11.12364
7.5 3.061049 7.416667 0.277823 32.68142 11.33513
7.666667 3.108776 7.583333 0.286363 33.98339 11.51566
7.833333 3.156604 7.75 0.286969 35.84641 11.74212
8 3.203037 7.916667 0.278596 38.56744 11.91913
8.166667 3.246577 8.083333 0.261243 42.78071 12.13458
8.333333 3.285729 8.25 0.234909 50 12.32998
8.5 3.319613 8.416667 0.203303
8.666667 3.350983 8.583333 0.188222
8.833333 3.383918 8.75 0.197608
9 3.422646 8.916667 0.23237
9.166667 3.477306 9.083333 0.327958
9.333333 3.565772 9.25 0.530796
9.5 3.706113 9.416667 0.842048
9.666667 3.91601 9.583333 1.259383
9.833333 4.220426 9.75 1.826496
10 4.619836 9.916667 2.396462
10.16667 5.031093 10.08333 2.467542
10.33333 5.345139 10.25 1.884272
10.5 5.56327 10.41667 1.308786
10.66667 5.716865 10.58333 0.921573
10.83333 5.833781 10.75 0.701497
11 5.933998 10.91667 0.601301
11.16667 6.019219 11.08333 0.511326
11.33333 6.087287 11.25 0.408411
11.5 6.138817 11.41667 0.309176
11.66667 6.178756 11.58333 0.239637
11.83333 6.212433 11.75 0.20206
12 6.24515 11.91667 0.1963
12.16667 6.280039 12.08333 0.209336
12.33333 6.316381 12.25 0.218051
12.5 6.353059 12.41667 0.220069
12.66667 6.388957 12.58333 0.215389
12.83333 6.422959 12.75 0.204013
13 6.453974 12.91667 0.186087
13.16667 6.481649 13.08333 0.166052
13.33333 6.506484 13.25 0.149005
13.5 6.529022 13.41667 0.135228
13.66667 6.549808 13.58333 0.12472
13.83333 6.569388 13.75 0.117482
14 6.588307 13.91667 0.113513
14.16667 6.607109 14.08333 0.112813
14.33333 6.626332 14.25 0.115337
14.5 6.646214 14.41667 0.119288
14.66667 6.6666 14.58333 0.122321
14.83333 6.687313 14.75 0.124277
15 6.708173 14.91667 0.125157
15.16667 6.729 15.08333 0.124961
15.33333 6.749614 15.25 0.123688
15.5 6.769838 15.41667 0.121339
15.66667 6.78949 15.58333 0.117914
15.83333 6.808392 15.75 0.113413
16 6.826365 15.91667 0.107835
16.16667 6.843272 16.08333 0.101443
16.33333 6.859175 16.25 0.095417
16.5 6.874189 16.41667 0.090088
16.66667 6.888432 16.58333 0.085456
16.83333 6.902019 16.75 0.081521
17 6.915066 16.91667 0.078283
17.16667 6.92769 17.08333 0.075742
17.33333 6.940006 17.25 0.073899
17.5 6.952132 17.41667 0.072753
17.66667 6.964182 17.58333 0.072303
17.83333 6.976274 17.75 0.072551
18 6.988523 17.91667 0.073496
18.16667 7.001046 18.08333 0.075134
18.33333 7.013933 18.25 0.077326
18.5 7.027253 18.41667 0.079921
18.66667 7.041072 18.58333 0.08291
18.83333 7.055454 18.75 0.086293
19 7.070466 18.91667 0.09007
19.16667 7.086173 19.08333 0.094242
19.33333 7.10264 19.25 0.098807
19.5 7.119935 19.41667 0.103767
19.66667 7.138122 19.58333 0.109121
19.83333 7.157267 19.75 0.114869
20 7.177435 19.91667 0.121012
20.16667 7.198693 20.08333 0.127548
20.33333 7.221107 20.25 0.134479
20.5 7.244708 20.41667 0.141608
20.66667 7.269311 20.58333 0.147617
20.83333 7.294638 20.75 0.151962
21 7.320411 20.91667 0.154642
21.16667 7.346354 21.08333 0.155656
21.33333 7.372188 21.25 0.155006
21.5 7.397637 21.41667 0.152691
21.66667 7.422422 21.58333 0.14871
21.83333 7.446266 21.75 0.143064
22 7.468892 21.91667 0.135754
22.16667 7.490021 22.08333 0.126778
22.33333 7.509377 22.25 0.116137
22.5 7.526682 22.41667 0.103831
22.66667 7.541667 22.58333 0.089906
22.83333 7.554327 22.75 0.075964
23 7.564988 22.91667 0.063966
23.16667 7.573994 23.08333 0.054032
23.33333 7.581687 23.25 0.046162
23.5 7.588413 23.41667 0.040355
23.66667 7.594515 23.58333 0.036613
23.83333 7.600337 23.75 0.034934
24 7.606224 23.91667 0.035319
24.16667 7.612519 24.08333 0.037768
24.33333 7.619565 24.25 0.042281
24.5 7.627708 24.41667 0.048858
24.66667 7.637282 24.58333 0.05744
24.83333 7.648392 24.75 0.066662
25 7.660917 24.91667 0.075152
25.16667 7.674725 25.08333 0.082848
25.33333 7.689684 25.25 0.089751
25.5 7.70566 25.41667 0.09586
25.66667 7.722523 25.58333 0.101176
25.83333 7.740139 25.75 0.105698
26 7.758377 25.91667 0.109428
26.16667 7.777105 26.08333 0.112363
26.33333 7.796285 26.25 0.115082
26.5 7.816578 26.41667 0.121757
26.66667 7.838949 26.58333 0.134227
26.83333 7.864365 26.75 0.152498
27 7.893794 26.91667 0.176572
27.16667 7.928202 27.08333 0.206448
27.33333 7.968556 27.25 0.242126
27.5 8.015741 27.41667 0.283109
27.66667 8.068651 27.58333 0.317462
27.83333 8.124144 27.75 0.332958
28 8.178984 27.91667 0.329041
28.16667 8.229936 28.08333 0.305712
28.33333 8.273798 28.25 0.263168
28.5 8.310661 28.41667 0.221178
28.66667 8.346689 28.58333 0.21617
28.83333 8.3887 28.75 0.252067
29 8.44356 28.91667 0.329159
29.16667 8.518654 29.08333 0.450567
29.33333 8.621767 29.25 0.618678
29.5 8.767218 29.41667 0.872704
29.66667 8.979965 29.58333 1.276483
29.83333 9.280774 29.75 1.804852
30 9.679624 29.91667 2.393102
30.16667 10.09585 30.08333 2.497336
30.33333 10.41627 30.25 1.922549
30.5 10.63304 30.41667 1.300609
30.66667 10.78242 30.58333 0.896254
30.83333 10.89093 30.75 0.651075
31 10.97056 30.91667 0.477802
31.16667 11.02985 31.08333 0.355719
31.33333 11.0748 31.25 0.269684
31.5 11.11126 31.41667 0.218813
31.66667 11.14288 31.58333 0.189725
31.83333 11.17067 31.75 0.166698
32 11.19547 31.91667 0.148832
32.16667 11.21816 32.08333 0.136128
32.33333 11.23958 32.25 0.128487
32.5 11.26028 32.41667 0.124203
32.66667 11.28058 32.58333 0.121841
32.83333 11.30081 32.75 0.121357
33 11.32127 32.91667 0.12275
33.16667 11.34227 33.08333 0.126021
33.33333 11.36413 33.25 0.13117
33.5 11.38717 33.41667 0.138196
33.66667 11.41157 33.58333 0.146401
33.83333 11.43711 33.75 0.153247
34 11.46347 33.91667 0.158157
34.16667 11.49032 34.08333 0.161132
34.33333 11.51735 34.25 0.162171
34.5 11.54423 34.41667 0.161276
34.66667 11.57064 34.58333 0.158444
34.83333 11.59625 34.75 0.153678
35 11.62075 34.91667 0.146976
35.16667 11.6438 35.08333 0.138338
35.33333 11.6651 35.25 0.127765
35.5 11.68431 35.41667 0.115306
35.66667 11.70136 35.58333 0.102276
35.83333 11.71638 35.75 0.090115
36 11.72953 35.91667 0.078894
36.16667 11.74096 36.08333 0.068614
36.33333 11.75084 36.25 0.059274
36.5 11.75932 36.41667 0.050875
36.66667 11.76656 36.58333 0.043417
36.83333 11.77271 36.75 0.036899
37 11.77793 36.91667 0.031321
37.16667 11.78238 37.08333 0.026685
37.33333 11.78621 37.25 0.022989
37.5 11.78958 37.41667 0.020233
37.66667 11.79265 37.58333 0.018418
37.83333 11.79557 37.75 0.017544
38 11.79851 37.91667 0.01761
38.16667 11.80161 38.08333 0.018617
38.33333 11.80504 38.25 0.020565
38.5 11.80893 38.41667 0.023356
38.66667 11.81331 38.58333 0.026296
38.83333 11.81816 38.75 0.02908
39 11.82344 38.91667 0.031705
39.16667 11.82914 39.08333 0.034173
39.33333 11.83522 39.25 0.036482
39.5 11.84166 39.41667 0.038633
39.66667 11.84843 39.58333 0.040626
39.83333 11.85551 39.75 0.042462
40 11.86286 39.91667 0.044139
40.16667 11.87047 40.08333 0.045658
40.33333 11.87831 40.25 0.047019
40.5 11.88635 40.41667 0.048222
40.66667 11.89456 40.58333 0.049267
40.83333 11.90292 40.75 0.050154
41 11.9114 40.91667 0.050883
41.16667 11.91997 41.08333 0.051453
41.33333 11.92862 41.25 0.051866
41.5 11.9373 41.41667 0.052121
41.66667 11.94601 41.58333 0.052217
41.83333 11.9547 41.75 0.052156
42 11.96336 41.91667 0.051937
42.16667 11.97195 42.08333 0.051559
42.33333 11.98045 42.25 0.051024
42.5 11.98884 42.41667 0.05033
42.66667 11.99709 42.58333 0.049478
42.83333 12.00517 42.75 0.048469
43 12.01305 42.91667 0.047313
43.16667 12.02074 43.08333 0.046125
43.33333 12.02823 43.25 0.044964
43.5 12.03554 43.41667 0.043832
43.66667 12.04266 43.58333 0.042728
43.83333 12.0496 43.75 0.041653
44 12.05637 43.91667 0.040605
44.16667 12.06297 44.08333 0.039586
44.33333 12.0694 44.25 0.038596
44.5 12.07567 44.41667 0.037633
44.66667 12.08179 44.58333 0.036699
44.83333 12.08775 44.75 0.035794
45 12.09357 44.91667 0.034916
45.16667 12.09925 45.08333 0.034067
45.33333 12.10479 45.25 0.033246
45.5 12.1102 45.41667 0.032454
45.66667 12.11548 45.58333 0.031689
45.83333 12.12064 45.75 0.030953
46 12.12568 45.91667 0.030246
46.16667 12.13061 46.08333 0.029566
46.33333 12.13543 46.25 0.028915
46.5 12.14014 46.41667 0.028293
46.66667 12.14476 46.58333 0.027698
46.83333 12.14928 46.75 0.027132
47 12.15372 46.91667 0.026594
47.16667 12.15806 47.08333 0.026085
47.33333 12.16233 47.25 0.025604
47.5 12.16652 47.41667 0.025151
47.66667 12.17064 47.58333 0.024726
47.83333 12.1747 47.75 0.02433
48 12.17869 47.91667 0.023962
48.16667 12.18263 48.08333 0.023622
48.33333 12.18651 48.25 0.023311
48.5 12.19035 48.41667 0.023028
48.66667 12.19415 48.58333 0.022773
48.83333 12.19791 48.75 0.022547
49 12.20163 48.91667 0.022349
49.16667 12.20533 49.08333 0.022179
49.33333 12.209 49.25 0.022037
49.5 12.21265 49.41667 0.021924
49.66667 12.21629 49.58333 0.021839
49.83333 12.21992 49.75 0.021783
50 12.22355 49.91667 0.021754
Regression raw data Regression fitted curve
Vol dpH/dVol Vol pH Vol dpH/dVol
Database of dissociation constants of acids / protonation consta
Most constants given in this compilation of ~250 systems – but not all – were obtained at 25º C an
No guarantee is given that the compiled pKas or the calculations made with CurTiPot are correct or accurate. CurTiPo
More systems, e.g., from the sources given next, can be added: a) at the end of the list; b) in alphabetic order by inse
Larger compilations of equilibrium constants and examples of on-line literature on acid-base equilibrium
Martell, A. E., Smith, R. M., Critical Stability Constants, Vol. 1–4. Plenum Press: New York, 1976.
Perrin, D. D., Dissociation Constants of Organic Bases in Aqueous Solution, Butterworths, London, 1965; Supplement
Serjeant, E. P., and Dempsey, B., Ionization Constants of Organic Acids in Aqueous Solution, Pergamon, Oxford, 1979
Albert, A., "Ionization Constants of Heterocyclic Substances", in Physical Methods in Heterocyclic Chemistry, Katritzky
Perrin, D. D., Dempsey, B., and Serjeant, E. P., pKa Prediction for Organic Acids and Bases, Chapman & Hall, London
Dawson, R. M. C., Elliot, D. C., Elliot, W. H., and Jones, K. M., Data for Biochemical Research, Oxford Science Public
Dissociation constants of inorganic and organic compounds (compliation with 33 pages)
Dissociation constants of organic compounds (~600 compounds)
Visual Indicators for acid-base titrations
Activity coefficient estimation:an appreciation of 20 equations: Ionic St_effects.pdf in the package: http://www.iupac.or
The modules pH_calc and Regression estimate gi by the Davies equation:
Ácid or Base Charge, fully

deprotonated pKa1 pKa2 pKa3
FREQUENTLY USED
1 Acetic acid -1 4.757
2 Ammonia 0 9.244
3 Carbonic acid -2 6.352 10.329
4 Citric acid -3 3.128 4.761 6.396
5 EDTA -4 0 1.5 2
6 HCl -1 -7
7 Hydroxide ion -1 15.745
8 Phosphoric acid -3 2.148 7.199 12.35
9 0 0
10 0 0
11 ALPHABETIC ORDER Insert new lines anywere to add more systems; renumber column B
12 Acetamide 0 0.63
13 Acetic acid -1 4.757
14 Acetoacetic acid -1 3.58
15 Acrylic acid -1 4.25
16 Adipic acid -2 4.43 5.41
17 Alanine -1 2.348 9.867
18 Aminobenzene = aniline 0 4.6
19 2-Aminobenzoic acid -1 2.108 4.946
20 4-Animobenzoic acid -1 2.501 4.874
21 2-Aminobutanoic acid -1 2.29 9.83
22 6-Aminohexanoic acid -1 4.373 10.804
23 5-Aminopentanoic acid -1 4.27 10.766
24 2-Aminophenol -1 4.78 9.97
25 b-Alanine -1 3.55 10.24
26 Ammonia 0 9.244
27 Aniline 0 4.63
28 Arginine -1 1.823 8.991 12.48
29 Arsenic acid -3 2.24 6.96 11.5
30 Arsenous acid -1 9.22
31 Ascorbic acid -2 4.1 11.79
32 Asparagine -1 2.14 8.72
33 Aspartic acid -2 1.99 3.9 10.002
34 Barbital 0 7.43
35 Barbituric acid -1 4.01
36 Benzenesulfonic acid -1 0.7
37 Benzoic acid -1 4.19
38 Benzylamine 0 9.33
39 2-Benzylpyridine 0 5.13
40 Betaine -1 1.83
41 Boric acid -3 9.236 12.74 13.8
42 Butanoic acid -1 4.83
43 3-Butenoic acid -1 4.34
44 Butylamine 0 10.77
45 sec-Butylamine 0 10.56
46 tert-Butylamine 0 10.68
47 Cadaverine 0 10.05 10.93
48 Carbonic acid -2 6.352 10.329
49 Catechol -2 9.4 12.8
50 Chloroacetic acid -1 2.865
51 2-Chloroaniline 0 2.65
54 2-Chlorobenzoic acid -1 2.92
57 3-Chlorophenol -1 8.85
60 Choline 0 13.9
61 Chromic acid -2 –0,2 6.51
62 Citric acid -3 3.128 4.761 6.396
63 Codeine 0 8.21
64 Creatinine 0 4.83 9.2
65 m-Cresol -1 10.01
66 O-Cresol -1 10.2
67 p-Cresol -1 10.17
68 Cupferron -1 4.16
69 Cyanic acid -1 3.46
70 Cysteine -2 1.71 8.36 10.77
71 Decylamine 0 10.64
72 2,4-Diaminobutanoic acid -1 1.85 8.24 10.44
73 Dichloroacetic acid -1 1.3
74 2,3-Dichlorophenol -1 7.46
75 Diethylamine 0 10.933
76 Diisopropylamine 0 11.05
77 Dimethylamine 0 10.774
78 Dimethylglyoxime -2 10.66 12.0
79 2,3-Dimethylpyridine 0 6.58
81 2,5-Dmethylpyridine 0 6.4
84 3.5-Dimethylpyridine 0 6.15
85 Dinicotinic acid -1 2.8
86 Diphenylamine 0 0.79
87 Dipicolinic acid -2 2.16 4.76
88 Dopamine -1 8.9 10.6
89 d-Ephedrine 0 10.139
90 Ethanolamine 0 9.5
91 Ethylamine 0 10.636
92 Ethylenediamine 0 6.848 9.928
93 Ethylenediaminetetraacet -4 0 1.5 2
94 Ethyleneimine 0 8.01
95 2-Ethylpyridine 0 5.89
96 Formic acid -1 3.745
97 Fumaric acid -2 3.053 4.494
98 L-Glutamic acid -1 2.23 4.42 9.95
99 L-Glutamine -1 2.17 9.13
100 L-Glutathione -2 2.12 3.59 8.75
101 Glyceric acid -1 3.52
102 Glycerol -1 14.15
103 Glycine -2 2.35 9.778
104 Glycolic acid -1 3.831
105 Glyoxylic acid -1 3.18
106 Heptanedioic acid -1 4.71
107 Heptanoic acid -1 4.89
108 Heptylamine 0 10.67
109 Hexamethylenediamine 0 10.762 11.857
110 Hexanoic acid -1 4.85
111 Hexylamine 0 10.56
112 Histamine 0 6.04 9.75
113 Histidine -1 1.7 6.02 9.08
114 Hydrazine 0 8.07
115 Hydroazoic -1 4.72
116 Hydrogen bromide -1 -9
117 Hydrogen chloride -1 -7
118 Hydrogen chromate ion -1 6.52
119 Hydrogen cyanide -1 9.21
120 Hydrogen fluoride -1 3.17
121 Hydrogen peroxide -1 11.65
122 Hydrogen selenate ion -1 1.66
123 Hydrogen sulfide -2 7.02 13.9
124 Hydrogen thiocyanate -1 0.9
125 Hydroquinone 0 10.35
126 Hydroxylamine 0 5.96
127 m-Hydroxybenzoic acid -2 4.06 9.92
128 p-Hydroxybenzoic acid -2 4.48 9.32
129 3-Hydroxypropanoic acid -1 4.51
130 8-Hydroxyquinoline -1 4.91 9.81
131 Hypobromous -1 8.63
132 Hypochlorous -1 7.53
133 Hypoiodous -1 10.64
134 Imidazole 0 6.953
135 Iodic acid -1 0.77
136 Isocitric acid -3 3.29 4.71 6.4
137 Isoleucine -1 2.319 9.754
138 Lactic acid -1 3.86
139 l-Ephedrine 0 9.958
140 l-Leucine -1 2.328 9.744
141 Lysine -1 2.04 9.08 10.69
142 Maleic acid -2 1.91 6.332
143 Malic acid -2 3.459 5.097
144 Malonic acid -2 2.847 5.696
145 Melamine = 1,3,5-triazine 0 5
146 Methionine = (S)-2-amino- -1 2.13 9.27
147 Methylamine 0 10.63
148 2-Methylaniline = o-toui 0 4.447
149 4-Methylaniline = p-tolui 0 5.084
150 2-Methylbenzimidazole 0 6.19
151 2-Methylbutanoic acid -1 4.8
152 3-Methylbutanoic acid -1 4.77
153 Methylmalonic acid -2 3.07 5.76
154 Methyl-1-naphthylamine 0 3.67
155 4-Methylpentanoic acid -1 4.84
156 1-Methylpiperidine 0 10.08
157 2-Methylphenol = o-creso -1 10.28
158 4-Methylphenol = p-creso -1 10.26
159 2-Methylpyridine 0 5.97
162 Morphine 0 8.21
163 Morpholine 0 8.33
164 1-Naphthol -1 9.34
165 2-Naphthol -1 9.51
166 Nicotine 0 3.12 8.02
167 Nitrilotriacetic acid -3 1.1 1.65 2.94
168 2-Nitroaniline 0 -0.26
169 3-Nitroaniline 0 2.466
170 4-Nitroaniline 0 1
171 2-Nitrobenzoic acid -1 2.179
172 2-Nitrophenol -1 7.21
177 Nitrous acid -1 3.15
178 Noradrenaline -1 8.64 9.7
179 Octadecylamine 0 10.6
180 Octanedioic acid -1 4.52
181 Octanoic acid -1 4.89
182 Oxalic acid -2 1.252 4.266
183 Oxaloacetic acid -2 2.22 3.89 13.03
184 Papaverine 0 6.4
185 Pentanoic acid -1 4.84
186 Perchloric acid -1 -10
187 p-Periodic acid -2 1.55 8.28
188 1,10-Phenanthroline 0 4.84
189 m-Phenetidine 0 4.18
190 o-Phenetidine 0 4.43
191 Phenol -1 9.98
192 Phenylacetic acid -1 4.28
193 Phenylalanine -1 2.2 9.31
194 Phenylethylamine 0 9.84
195 Phenylglycine -1 1.83 4.39
196 Phosphoric acid -3 2.148 7.199 12.35
197 m-Phthalic acid -2 3.54 4.6
198 o-Phthalic acid -2 2.95 5.408
199 p-Phthalic acid -2 3.51 4.82
200 Picolinic acid -2 1.07 5.25
201 Picric acid -1 0.38
202 Pilocarpine 0 6.87
203 Piperazine 0 5.56 9.83
204 Piperidine 0 7.53 11.123
205 p-Phenetidine 0 5.2
206 Proline -1 1.952 10.64
207 Propanoic acid -1 4.874
208 Propylamine 0 10.566
209 Purine 0 2.3 8.96
210 Pyridine 0 5.229
211 3-Pyridinecarboxylic acid -1 4.85
212 4-Pyridinecarboxylic acid -1 4.96
213 Pyrimidine 0 6.35
214 Pyrocatechol -2 9.4 12.8
215 Pyrophosphoric -4 1.52 2.36 6.6
216 Pyrrolidine 0 11.27
217 Pyruvic acid -1 2.39
218 Quinine 0 4.13 8.52
219 Quinoline 0 4.9
220 Resorcinol -2 9.3 11.06
221 Saccharin -1 11.68
222 Salicylic acid -2 2.97 13.74
223 Selenic acid -1 1.92
224 Selenous acid -2 2.64 8.28
225 Serine -1 2.19 9.05
226 o-Silicic acid -2 9.66 11.7
227 m-Silicic acid -2 9.7 12
228 Strychnine 0 8.26
229 Succinic acid -2 4.207 5.636
230 Sulfuric acid -2 -3 1.99
231 Sulfurous acid -2 1.91 7.18
232 d-Tartaric acid -2 3.036 4.366
233 meso-Tartaric acid -2 3.22 4.82
234 Terephthalic acid -1 3.51
235 Thiazole 0 2.44
236 Thioacetic acid -1 3.33
237 Thiosulfuric acid -2 0.6 1.63
238 Threonine -1 2.088 9.1
239 m-Toluic acid -1 4.27
240 o-Toluic acid -1 3.91
241 p-Toluic acid -1 4.36
242 Trichloroacetic acid -1 0.66
243 Triethanolamine 0 7.762
244 Triethylamine 0 10.715
245 Trimethylacetic acid -1 5.03
246 Trimethylamine 0 9.8
247 Tris(hydroxymethyl)- amin 0 8.075
248 Tryptophan -1 2.35 9.33
249 Tyramine 0 9.74 10.52
250 Tyrosine -1 2.17 9.19 10.47
251 Urea 0 0.1
252 Uric acid -1 3.89
253 Valine -1 2.286 9.718
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
ds / protonation constants of bases
– were obtained at 25º C and are thermodynamic ones (I=0), as required by the pH_calc and Regression module
ot are correct or accurate. CurTiPot takes in account only protonation equilibria and other chemical reactions can occur for many combi
list; b) in alphabetic order by inserting line(s) and redoing the sequential numbering (column B).
e on acid-base equilibrium
w York, 1976. Tutorial on acids and bases
orths, London, 1965; Supplement, 1972. Properties of acids and bases
Solution, Pergamon, Oxford, 1979. Measurement of pH. Definitions, Standards
Heterocyclic Chemistry, Katritzky, A. R., Ed., Academic Press, New York, 1963. Temperature dependence of potassium hyd
d Bases, Chapman & Hall, London, 1981. Primiary standard buffer solutions pH at va
Research, Oxford Science Publications, Oxford, 1986.
http://research.chem.psu.edu/brpgroup/pKa_compilation.pdf Conversion of dissociation constants of aci
http://www.zirchrom.com/organic.htm pKa1 = logKpn
http://www.beloit.edu/~chem/Chem220/indicator/ pKa2 = logKpn-1

n the package: http://www.iupac.org/projects/2000/Aq_Solutions.zip pKa3 = logKpn-2
where I, the ionic stregth is: pKa4 = logKpn-3
pKa5 = logKpn-4
pKa6 = logKpn-5
Temperat. Ionic
pKa4 pKa5 pKa6 ºC strength Formula
25 0 CH3COOH
25 0 NH3
25 0 H2CO3
25 0 H3C6H5O7
2.68 6.11 10.17 25 0.1 C10H16N2O8
25 0 HCl
25 0 NaOH
25 0 H3PO4
more systems; renumber column B Find more values in the references and links
25 0 C2H5NO
25 0 CH3COOH
18 0 C4H6O3
25 0 C3H4O2
25 0 C6H10O4
25 0 C3H7NO2
25 0 C6H7N
25 0 C7H7NO2
25 0 C7H7NO2
25 0 C4H9NO2
25 0 C6H13NO2
25 0 C5H11NO2
20 0 C6H7NO
25 0 C3H7NO2
25 0 NH3
25 0 C6H7N
25 0 C6H14N4O2
25 0 H3AsO4
0 H3AsO3
24 0 C6H8O6
25 0.1 C4H8N2O3
25 0 C4H7NO4
25 0 C8H12N2O3
25 0 C4H4N2O3
25 0 C6H6O3S
25 0 C7H6O2
25 0 C7H9N
25 0 C12H11N
0 0 C5H11NO2
20 0 H3BO3
25 0 C4H8O2
25 0 C4H6O2
20 0 C4H11N
25 0 C4H11N
25 0 C4H11N
25 0 C5H14N2
25 0 H2CO3
25 0 C6H4(OH)2
25 0 ClCH2COOH
25 0 C6H6CIN
25 0 C6H6CIN
25 0 C6H6CIN
25 0 C7H5CIO2
25 0 C7H5CIO2
25 0 C7H5CIO2
25 0 C6H5CIO
25 0 C6H5CIO
25 0 C6H5CIO
25 0 C5H14NO
20 0 H2CrO4
25 0 H3C6H5O7
25 0 C18H21NO3
25 0 C4H7N3O
25 0 C7H8O
25 0 C7H8O
25 0 C7H8O
25 0.1 C6H6N2O
HCNO
25 0 C3H7NO2S
25 0 C10H23N
25 0 C4H10N2O2
25 0 Cl2CHCOOH
25 0 C6H4Cl2O
25 0 (CH3CH2)2NH
25 0 C6H15N
25 0 (CH3)2NH
25 0 C4H12O2N2
25 0 C7H9N
25 0 C7H9N
25 0 C7H9N
25 0 C7H9N
25 0 C7H9N
25 0 C7H9N
25 0 C7H5NO4
25 0 C12H11N
25 0 C7H5NO4
25 0 C8H11NO2
10 0 C10H15NO
25 0 C2H7NO
25 0 CH3CH2NH2
25 0 H2NCH2CH2NH2
2.68 6.11 10.17 25 0.1 C10H16N2O8
25 0 C2H5N
25 0 C7H9N
20 0 HCOOH
25 0 C4H4O4
25 0 C5H9NO4
25 0 C5H10N2O3
9.65 25 0 C10H17N3O6S
25 0 C3H6O4
25 0 C3H8O3
25 0 H2NCH2COOH
25 0 HOCH2COOH
25 0 C2H2O3
25 0 C7H12O4
25 0 C7H14O2
25 0 C7H17N
0 0 C6H16N2
25 0 C6H12O2
25 0 C6H15N
25 0 C5H9N3
25 0.1 C6H9N3O2
30 N2H4
HN3
25 0 HI
25 0 HCl
HCrO4-
25 0 HCN
25 0 HF
25 0 H2O2
HSeO4-
25 0 H2S
25 0 HSCN
20 C6H6O2
25 0 NH2OH
19 0 C7H6O3
19 0 C7H6O3
25 0 C3H6O3
25 0
25 0 HOBr
25 0 HOCl
25 0 HOI
25 0 C3H4N2
25 0 HIO3
25 0 C6H8O7
25 0 C6H13NO2
HC3H5O3
10 0 C10H15NO
25 0 C6H13NO2
25 0.1 C6H14N2O2
25 0 C4H4O4
25 0 C4H6O5
25 0 HOOCCH2COOH
25 0 C3H6N6
25 0 C5H11NO2S
25 0 CH5N
25 0 C7H9N
25 0 C7H9N
25 0 C8H8N2
25 0 C5H10O2
25 0 C5H10O2
25 0 C4H6O4
27 0 C11H11N
18 0 C6H12O2
25 0 C6H13N
25 0 C7H8O
25 0 C7H8O
20 0 C6H7N
20 0 C6H7N
20 0 C6H7N
25 0 C17H19NO3
25 0 C4H9NO
25 0 C10H8O
25 0 C10H8O
25 0 C10H14N2
10.334 20 0
25 0 C6H6N2O2
25 0 C6H6N2O2
25 0 C6H6N2O2
25 0 C7H5NO4
25 0 C6H5NO3
25 0 C6H5NO3
25 0 C6H5NO3
25 0 C7H5NO4
25 0 C7H5NO4
25 0 HNO2
25 0 C8H11NO3
25 0 C18H39N
25 0 C8H14O4
25 0 C8H16O2
25 0 C2H2O4
25 0 C4H4O5
25 0 C20H21NO4
25 0 C5H10O2
25 0 HClO4
H5IO6
25 0 C12H8N2
25 0 C8H11NO
28 0 C8H11NO
25 0 HC6H5O
18 0 C8H8O2
25 0 C9H11NO2
25 0 C8H11N
25 0 C8H9NO2
25 0 H3PO4
25 0 C8H6O4
25 0 C8H6O4
25 0 C8H6O4
25 0 C6H5NO2
C6H3N3O7
30 0 C11H16N2O2
23 0 C4H10N2
25 0 C5H11N
28 0 C8H11NO
25 0 C5H9NO2
25 0 CH3CH2COOH
25 0 CH3CH2CH2NH2
20 0 C5H4N4
25 0 C5H5N
25 0 C6H5NO2
25 0 C6H5NO2
20 0 C11H8N2
20 0 C6H6O2
9.25 H4P2O7
25 0 C4H9N
25 0 C3H4O3
25 0 C20H24N2O2
20 0 C9H7N
25 0 C6H6O2
18 0 C7H5NO3S
25 0 C7H6O3
25 0 H2SeO4
0 H2SeO3
25 0 C3H7NO3
H4SiO4
H2SiO3
25 0 C21H22N2O2
HOOCCH2CH2C
25 0 H2SO4
OOH
25 0 H2SO3
25 0 C4H6O6
25 0 C4H6O6
25 0 C8H6O4
20 0 C3H3NS
25 0 C2H4OS
25 0 H2S2O3
25 0 C4H9NO3
25 0 C8H8O2
25 0 C8H8O2
25 0 C8H8O2
25 0.1 Cl3CCOOH
25 0 (HOCH2CH2)3N
25 0 (CH3CH2)3NH
25 0 C5H10O2
25 0 (CH3)3NH
25 0 (HOCH2)3CNH3
25 0.1 C11H12N2O2
25 0 C8H11NO
25 0 C9H11NO3
21 0 CH4N2O
12 0 C5H4N4O3
25 0 C5H11NO2
_calc and Regression modules.
eactions can occur for many combinations of two or more of the listed systems.
on acids and bases http://achpc50.chemie.uni-karlsruhe.de/Cours%20de%20Chris%

ies of acids and bases http://ptcl.chem.ox.ac.uk/MSDS/msds-searcher.html
rement of pH. Definitions, Standards and Procedures (IUPAC - 2002) http://www.iupac.org/publications/pac/2002/pdf/7411x2169.pdf
rature dependence of potassium hydrogen phtalate 0.05 mol/kg buffer http://nvl.nist.gov/pub/nistpubs/jres/081/1/V81.N01.A03.pdf
y standard buffer solutions pH at various temperatures http://nvl.nist.gov/pub/nistpubs/jres/066/2/V66.N02.A06.pdf
sion of dissociation constants of acids in protonation constants of their conjugated bases
Overall protonation constants = bp = SKp
Molar mass
g/mol
60.052
17.026
192.027
292.09
97.976
59.067
60.052
102.089
72.063
146.143
89.094
93.13
137.138
137.138
17.026
184.19
128.09
110.1
153.18
165.23
116.07
147.13
146.15
75.07
68.08
131.18
165.23
31.1
107.17
107.17
108.14
108.14
180.3
166.14
166.14
208.259
85.15
115.13
120.11
79.1
110.1
177.98
88.06
324.42
129.16
110.1
138.12
105.09
334.41
118.09
98.08
82.07
150.09
150.09
119.12
ruhe.de/Cours%20de%20Chris%20Anson/OHP8acids.doc
/msds-searcher.html
s/pac/2002/pdf/7411x2169.pdf
res/081/1/V81.N01.A03.pdf
res/066/2/V66.N02.A06.pdf

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Copyright © 1992 - 2012

Prof. Ivano G.R. Gutz

This freeware is a courtesy of

Dr. Ivano Gebhardt Rolf Gutz - Full Professor (since 1992)

Installation Download the latest release of CurTiP

Fast Start BEGINNERS should prefer "CurTiPo

the latest release of CurTiPot from www2.iq.usp.br/docente/gutz/Curtipot_.html

atic endpoint detection

-------> -------> -------> -------> ------->

he sensor (to be corrected previously for best results)

14, Q17 and Q34 at this page);

matically by the improved Evaluation module, with smoothing and interpolation.

To enable macros in MS Excel 2010:

To enable macros in MS Excel 2007

To enable macros in MS Excel 97-2003:

Acid / Base Phosphoric

Results at chemical equilibrium

pH 7.520 a H+ 3.022E-08 a OH- 3.332E-07

p[H] 7.432 [H+] 3.699E-08 [OH-] 4.078E-07

Ammonia Carbonic acid Acid / Base HCl Acetic acid

Stepwise apparent constants recalculated for I

pOH 6.477 Acid / Base HCl Acetic acid

p[OH] 6.390 Charge of B -1 -1

Buffer Strength 0.001154 pK'an-2 = logK'p3

7.520 pK'an-3 = logK'p4

Ammonia Carbonic acid pK'an-4 = logK'p5

0.985 -0.973 pK'an-5 = logK'p6

0.985 1.027 pK'w 1.38E+01

Ammonia Carbonic acid gi 0.817 0.817

cid Phosphoric8acid EDTA 5 Hydroxide 7

Phosphoric acid EDTA Hydroxide ion Ammonia Carbonic acid

Phosphoric acid EDTA Hydroxide ion Ammonia Carbonic acid

for pH 7.520 and I = 0.0541

Phosphoric acid EDTA Hydroxide ion Ammonia Carbonic acid

0.162 0.039 0.817 1.000 0.445

Ca++ Cl- NO3- SO4= ClO4-

0.445 0.817 0.817 0.445 0.817

Overall apparent protonation constants recalculated for I 0.05410

How to enable the macro-instructions in Excel

3. Click on "Trust Center"

7. Open (or close and reopen) the CurTiPot file

8. Open (or close and reopen) the CurTiPot file

To enable macros in MS Excel 97-2003:

EDTA Hydroxide ion Ammonia Carbonic acid

of CurTiPot contain no harmful code

File tab (top left corner of screen)

n) the CurTiPot file

e Button (top left corner of screen)

n) the CurTiPot file

initial "pH" 3.521

Alanine Acid / Base Carbonic acid Phosphoric acid L-Glutamic acid

ic, phosphoric and glutamic acids

mic acid Acetic acid1 Ammonia 2 Histamine112 Alanine 17

Acetic acid Ammonia Histamine Alanine Strong ACID

nts for all species (read remark in A20)

h6 h7 h1 titrant h2 titrant h3 titrant

Acetic acid Ammonia Histamine Alanine Strong ACID Strong BASE

Ammonia Histamine Alanine

Histidine 113 for the pKas

of the acid/base system pKa2 = logKpn-1 6.020 b2

Histidine pKa3 = logKpn-2 9.080 b3

a) as a function of pH and b) overlaid on pKa4 = logKpn-3 b4

M ean char g e ( zm) o f spe c ie s Hi B